N-{[2-(dimethylamino)pyridin-3-yl]methyl}-8-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 383986
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1c(cn2c1c(ccc2)C)C(=O)NCc1c(nccc1)N(C)C
• Canonical SMILES: O=C(c1cn2c(n1)c(C)ccc2)NCc1cccnc1N(C)C
• InChI: InChI=1S/C17H19N5O/c1-12-6-5-9-22-11-14(20-15(12)22)17(23)19-10-13-7-4-8-18-16(13)21(2)3/h4-9,11H,10H2,1-3H3,(H,19,23)
• InChIKey: OJFIUZJBWCSKBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-8-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-8-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-8-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.586611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1883867
• LogD (pH = 7.4): 1.9138644
• Log P: 1.9424396
• 摩尔折射率: 91.7785 cm^3
• 极化性: 33.24894 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.28
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4