2-(4-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}piperazin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 456812
• 分子式: C19H20N8O
• 平均质量: 376.4151
• 单一同位素质量: 376.1760073
• SMILES: n1(c(nc2c1ncc(C(=O)N1CCN(c3c(C#N)cccn3)CC1)c2)N)CC
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)c1cnc2c(c1)nc(n2CC)N
• InChI: InChI=1S/C19H20N8O/c1-2-27-17-15(24-19(27)21)10-14(12-23-17)18(28)26-8-6-25(7-9-26)16-13(11-20)4-3-5-22-16/h3-5,10,12H,2,6-9H2,1H3,(H2,21,24)
• InChIKey: CFQMMSTVEZLZOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}piperazin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-(4-{2-amino-3-ethylimidazo[4,5-b]pyridine-6-carbonyl}piperazin-1-yl)pyridine-3-carbonitrile
• 别名: 2-{4-[(2-amino-3-ethyl-3H-imidazo[4,5-b]pyridin-6-yl)carbonyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0777336
• LogD (pH = 7.4): 1.1137358
• Log P: 1.1142153
• 摩尔折射率: 105.8818 cm^3
• 极化性: 38.99081 Å^3
• 极化表面积: 116.96 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: 5
• 质子供体: 1
• Log P: -0.69
• LOG S: -3.81
• 极化表面积: 116.96 Å^2
• 可自由旋转的化学键: 3