[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 468005
• 分子式: C23H26N6O
• 平均质量: 402.49214
• 单一同位素质量: 402.21680948
• SMILES: c1(nc2n(c1CNCCc1nc3c(n1C)cccc3)cccc2)C(=O)N1CCCC1
• Canonical SMILES: Cn1c(CCNCc2c(nc3n2cccc3)C(=O)N2CCCC2)nc2c1cccc2
• InChI: InChI=1S/C23H26N6O/c1-27-18-9-3-2-8-17(18)25-20(27)11-12-24-16-19-22(23(30)28-13-6-7-14-28)26-21-10-4-5-15-29(19)21/h2-5,8-10,15,24H,6-7,11-14,16H2,1H3
• InChIKey: URARTUGPFXEFIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 2-(1-methyl-1H-benzimidazol-2-yl)-N-{[2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1959295
• LogD (pH = 7.4): 0.7498491
• Log P: 1.8721261
• 摩尔折射率: 117.5489 cm^3
• 极化性: 45.40969 Å^3
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.32
• LOG S: -5.03
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 6