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

• ChemBase编号: 608974
• 分子式: C27H28N4O
• 平均质量: 424.53742
• 单一同位素质量: 424.22631154
• SMILES: c1(c(n2c(n1)cccc2)CNC(Cc1ccccc1)c1ccccc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNC(c1ccccc1)Cc1ccccc1)cccc2)N1CCCC1
• InChI: InChI=1S/C27H28N4O/c32-27(30-16-9-10-17-30)26-24(31-18-8-7-15-25(31)29-26)20-28-23(22-13-5-2-6-14-22)19-21-11-3-1-4-12-21/h1-8,11-15,18,23,28H,9-10,16-17,19-20H2
• InChIKey: NWHZCJBVQQAABW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4362001
• LogD (pH = 7.4): 3.1491017
• Log P: 4.124914
• 摩尔折射率: 128.7531 cm^3
• 极化性: 48.946644 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.92
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 7