(2S)-2-amino-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-(1H-indol-3-yl)propan-1-one

• ChemBase编号: 667376
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: N1(C(=O)[C@H](Cc2c[nH]c3c2cccc3)N)Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)[C@H](Cc1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C17H19N5O/c18-13(7-11-8-19-14-4-2-1-3-12(11)14)17(23)22-6-5-15-16(9-22)21-10-20-15/h1-4,8,10,13,19H,5-7,9,18H2,(H,20,21)/t13-/m0/s1
• InChIKey: MNFHXWZJRBOJCU-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-(1H-indol-3-yl)propan-1-one
• IUPAC传统名: (2S)-2-amino-1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-(1H-indol-3-yl)propan-1-one
• 别名: (2S)-3-(1H-indol-3-yl)-1-oxo-1-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)propan-2-amine

理论计算性质

JChem

• Acid pKa: 12.444753
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.6476855
• LogD (pH = 7.4): -0.43873733
• Log P: 0.23544972
• 摩尔折射率: 88.1611 cm^3
• 极化性: 34.994007 Å^3
• 极化表面积: 90.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.71
• LOG S: -2.06
• 极化表面积: 90.8 Å^2
• 可自由旋转的化学键: 3