1-{4-oxo-4-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]butyl}piperidin-2-one

• ChemBase编号: 670738
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C2)C(=O)CCCN1C(=O)CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1cccnc1)CCCN1CCCCC1=O
• InChI: InChI=1S/C20H25N5O2/c26-18-6-1-2-10-24(18)11-4-7-19(27)25-12-8-16-17(14-25)23-20(22-16)15-5-3-9-21-13-15/h3,5,9,13H,1-2,4,6-8,10-12,14H2,(H,22,23)
• InChIKey: UPHCJYNCKLQGMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.449913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21055974
• LogD (pH = 7.4): -0.044163108
• Log P: -0.04153683
• 摩尔折射率: 112.1976 cm^3
• 极化性: 39.57133 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.46
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5