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N-(1-{7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)pyridine-2-carboxamide
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ChemBase ID:
321175
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Molecular Formular:
C26H34N6O2
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Molecular Mass:
462.58716
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Monoisotopic Mass:
462.27432436
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SMILES and InChIs
SMILES:
c1(n2c(nn1)CCN(Cc1cc(c(cc1C)OC)C)CC2)C(NC(=O)c1ncccc1)C(C)C
Canonical SMILES:
COc1cc(C)c(cc1C)CN1CCc2n(CC1)c(nn2)C(C(C)C)NC(=O)c1ccccn1
InChI:
InChI=1S/C26H34N6O2/c1-17(2)24(28-26(33)21-8-6-7-10-27-21)25-30-29-23-9-11-31(12-13-32(23)25)16-20-14-19(4)22(34-5)15-18(20)3/h6-8,10,14-15,17,24H,9,11-13,16H2,1-5H3,(H,28,33)
InChIKey:
UCPRDHYZKQTCFI-UHFFFAOYSA-N
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Cite this record
CBID:321175 http://www.chembase.cn/molecule-321175.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(1-{7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)pyridine-2-carboxamide
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IUPAC Traditional name
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N-(1-{7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)pyridine-2-carboxamide
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Synonyms
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N-{1-[7-(4-methoxy-2,5-dimethylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl}-2-pyridinecarboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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12.301873
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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0.90191025
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LogD (pH = 7.4)
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2.6548417
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Log P
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3.288089
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Molar Refractivity
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134.7593 cm3
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Polarizability
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50.64815 Å3
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Polar Surface Area
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85.17 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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7
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H Donor
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1
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Log P
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2.98
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LOG S
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-5.14
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Polar Surface Area
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85.17 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent