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N-{[7-(2,6-dimethylhept-5-en-1-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine-4-carboxamide
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ChemBase ID:
410123
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Molecular Formular:
C22H32N6O
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Molecular Mass:
396.52908
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Monoisotopic Mass:
396.26375967
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SMILES and InChIs
SMILES:
n12c(nnc1CCN(CC2)CC(CCC=C(C)C)C)CNC(=O)c1ccncc1
Canonical SMILES:
CC(CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccncc1)CCC=C(C)C
InChI:
InChI=1S/C22H32N6O/c1-17(2)5-4-6-18(3)16-27-12-9-20-25-26-21(28(20)14-13-27)15-24-22(29)19-7-10-23-11-8-19/h5,7-8,10-11,18H,4,6,9,12-16H2,1-3H3,(H,24,29)
InChIKey:
UFPGFICHHDUOHV-UHFFFAOYSA-N
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Cite this record
CBID:410123 http://www.chembase.cn/molecule-410123.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-{[7-(2,6-dimethylhept-5-en-1-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine-4-carboxamide
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IUPAC Traditional name
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N-{[7-(2,6-dimethylhept-5-en-1-yl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine-4-carboxamide
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Synonyms
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N-{[7-(2,6-dimethyl-5-hepten-1-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}isonicotinamide
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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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14.010138
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-1.322551
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LogD (pH = 7.4)
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0.3621234
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Log P
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1.7563522
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Molar Refractivity
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118.0304 cm3
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Polarizability
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43.969055 Å3
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Polar Surface Area
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75.94 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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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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Log P
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2.26
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LOG S
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-4.58
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Polar Surface Area
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75.94 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent