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

• ChemBase编号: 488211
• 分子式: C25H30N4O
• 平均质量: 402.5319
• 单一同位素质量: 402.2419616
• SMILES: c1(nc2n(c1CNCC1(C(C1)(C)C)c1ccccc1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCC1(CC1(C)C)c1ccccc1)cccc2)N1CCCC1
• InChI: InChI=1S/C25H30N4O/c1-24(2)17-25(24,19-10-4-3-5-11-19)18-26-16-20-22(23(30)28-13-8-9-14-28)27-21-12-6-7-15-29(20)21/h3-7,10-12,15,26H,8-9,13-14,16-18H2,1-2H3
• InChIKey: RGKIAPXDZYLYNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19784294
• LogD (pH = 7.4): 1.7113528
• Log P: 3.2069879
• 摩尔折射率: 120.5615 cm^3
• 极化性: 45.974243 Å^3
• 极化表面积: 49.64 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: 4
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.64
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6