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

• ChemBase编号: 582500
• 分子式: C24H30N6O
• 平均质量: 418.5346
• 单一同位素质量: 418.24810961
• SMILES: c1(nc2n(c1CNCCc1nc3c(n1C)cccc3)cccc2)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1nc2n(c1CNCCc1nc3c(n1C)cccc3)cccc2)C
• InChI: InChI=1S/C24H30N6O/c1-4-5-15-28(2)24(31)23-20(30-16-9-8-12-22(30)27-23)17-25-14-13-21-26-18-10-6-7-11-19(18)29(21)3/h6-12,16,25H,4-5,13-15,17H2,1-3H3
• InChIKey: AQABBCJDSUKMFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-methyl-3-({[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-butyl-N-methyl-3-({[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-butyl-N-methyl-3-({[2-(1-methyl-1H-benzimidazol-2-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): -0.2780217
• LogD (pH = 7.4): 1.6676741
• Log P: 2.7902277
• 摩尔折射率: 123.8815 cm^3
• 极化性: 47.987442 Å^3
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.28
• LOG S: -4.83
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 7