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2-(dimethylamino)-N-(1-{7-[3-(2-methoxyphenyl)propanoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide
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ChemBase ID:
323951
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Molecular Formular:
C25H38N6O3
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Molecular Mass:
470.60762
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Monoisotopic Mass:
470.30053911
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SMILES and InChIs
SMILES:
c1(n2c(nn1)CCN(C(=O)CCc1c(OC)cccc1)CC2)C(NC(=O)CN(C)C)CC(C)C
Canonical SMILES:
COc1ccccc1CCC(=O)N1CCc2n(CC1)c(nn2)C(NC(=O)CN(C)C)CC(C)C
InChI:
InChI=1S/C25H38N6O3/c1-18(2)16-20(26-23(32)17-29(3)4)25-28-27-22-12-13-30(14-15-31(22)25)24(33)11-10-19-8-6-7-9-21(19)34-5/h6-9,18,20H,10-17H2,1-5H3,(H,26,32)
InChIKey:
YGAXJVGEWLXMEG-UHFFFAOYSA-N
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Cite this record
CBID:323951 http://www.chembase.cn/molecule-323951.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(dimethylamino)-N-(1-{7-[3-(2-methoxyphenyl)propanoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide
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IUPAC Traditional name
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2-(dimethylamino)-N-(1-{7-[3-(2-methoxyphenyl)propanoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)acetamide
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Synonyms
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N~1~-(1-{7-[3-(2-methoxyphenyl)propanoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-3-methylbutyl)-N~2~,N~2~-dimethylglycinamide
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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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12.803605
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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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-0.7138811
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LogD (pH = 7.4)
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0.92383224
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Log P
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1.2783371
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Molar Refractivity
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133.6238 cm3
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Polarizability
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51.05995 Å3
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Polar Surface Area
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92.59 Å2
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Rotatable Bonds
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10
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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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0.51
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LOG S
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-3.58
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Polar Surface Area
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92.59 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent