2,7-dimethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 663146
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(n2c(nc1C)cc(cc2)C)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1c(C)nc2n1ccc(c2)C
• InChI: InChI=1S/C21H26N6O/c1-15-6-8-27-18(13-15)24-16(2)19(27)21(28)23-14-17-5-4-7-22-20(17)26-11-9-25(3)10-12-26/h4-8,13H,9-12,14H2,1-3H3,(H,23,28)
• InChIKey: QENLOOBWDKXRRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,7-dimethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: 2,7-dimethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}imidazo[1,2-a]pyridine-3-carboxamide
• 别名: 2,7-dimethyl-N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}imidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.973447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.61336
• LogD (pH = 7.4): 1.1449232
• Log P: 1.4550802
• 摩尔折射率: 112.6696 cm^3
• 极化性: 41.334793 Å^3
• 极化表面积: 65.77 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: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.74
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 4