N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide

• ChemBase编号: 515202
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1c(c(NCc2cnccc2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1C)NCc1cccnc1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C21H23N5O/c1-15-17(7-4-8-18(15)23-13-16-6-5-10-22-12-16)21(27)25-20-14-24-19-9-2-3-11-26(19)20/h4-8,10,12,14,23H,2-3,9,11,13H2,1H3,(H,25,27)
• InChIKey: NHZNELDKPCPABH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-methyl-3-[(pyridin-3-ylmethyl)amino]benzamide
• 别名: 2-methyl-3-[(pyridin-3-ylmethyl)amino]-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.278211
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8075004
• LogD (pH = 7.4): 2.5175633
• Log P: 2.5472643
• 摩尔折射率: 108.324 cm^3
• 极化性: 39.6691 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 2.04
• LOG S: -2.28
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5