N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 359116
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(nc2n(c1)cccc2)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C22H22N6O/c1-27(14-10-18-8-2-4-11-23-18)21-17(7-6-12-24-21)15-25-22(29)19-16-28-13-5-3-9-20(28)26-19/h2-9,11-13,16H,10,14-15H2,1H3,(H,25,29)
• InChIKey: USPBGIJQLXUZRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.601538
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2848921
• LogD (pH = 7.4): 2.2238388
• Log P: 2.2543035
• 摩尔折射率: 113.3702 cm^3
• 极化性: 41.94326 Å^3
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.79
• LOG S: -5.1
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 7