(1S,3R)-3-amino-N-{[3-(3-methylbutyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentane-1-carboxamide

• ChemBase编号: 595185
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n1(c(nc2c1nccc2)CNC(=O)[C@@H]1C[C@H](N)CC1)CCC(C)C
• Canonical SMILES: CC(CCn1c(CNC(=O)[C@H]2CC[C@H](C2)N)nc2c1nccc2)C
• InChI: InChI=1S/C18H27N5O/c1-12(2)7-9-23-16(22-15-4-3-8-20-17(15)23)11-21-18(24)13-5-6-14(19)10-13/h3-4,8,12-14H,5-7,9-11,19H2,1-2H3,(H,21,24)/t13-,14+/m0/s1
• InChIKey: UPHFSZCQSPUTJW-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-{[3-(3-methylbutyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-{[3-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-{[3-(3-methylbutyl)-3H-imidazo[4,5-b]pyridin-2-yl]methyl}cyclopentanecarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): -1.1832193
• Log P: 1.4370025
• 摩尔折射率: 93.2555 cm^3
• 极化性: 37.113243 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.835016
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5876192

Provided by Chembridge

• Log P: 1.24
• LOG S: -2.66
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2