N-benzyl-N-methyl-3-({[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 368532
• 分子式: C23H26N6O
• 平均质量: 402.49214
• 单一同位素质量: 402.21680948
• SMILES: c1(nc2n(c1CNCCc1cn(nc1)C)cccc2)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: Cn1ncc(c1)CCNCc1c(nc2n1cccc2)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H26N6O/c1-27(16-18-8-4-3-5-9-18)23(30)22-20(29-13-7-6-10-21(29)26-22)15-24-12-11-19-14-25-28(2)17-19/h3-10,13-14,17,24H,11-12,15-16H2,1-2H3
• InChIKey: LNTOXGVKCJXKLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-({[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-benzyl-N-methyl-3-({[2-(1-methylpyrazol-4-yl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-benzyl-N-methyl-3-({[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8201193
• LogD (pH = 7.4): 0.79387033
• Log P: 2.0872097
• 摩尔折射率: 130.4453 cm^3
• 极化性: 44.53494 Å^3
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.55
• LOG S: -4.57
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 8