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

• ChemBase编号: 443221
• 分子式: C24H27N5O
• 平均质量: 401.50408
• 单一同位素质量: 401.22156051
• SMILES: c1(nc2n(c1CNCCCn1ccc3c1cccc3)cccc2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCCn1ccc3c1cccc3)cccc2)N1CCCC1
• InChI: InChI=1S/C24H27N5O/c30-24(28-13-5-6-14-28)23-21(29-16-4-3-10-22(29)26-23)18-25-12-7-15-27-17-11-19-8-1-2-9-20(19)27/h1-4,8-11,16-17,25H,5-7,12-15,18H2
• InChIKey: NFPUGDKUWIRICU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.43264115
• LogD (pH = 7.4): 1.1508677
• Log P: 2.5116582
• 摩尔折射率: 120.0403 cm^3
• 极化性: 46.393078 Å^3
• 极化表面积: 54.57 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: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -5.64
• 极化表面积: 54.57 Å^2
• 可自由旋转的化学键: 7