N-{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}-1-phenylcyclopropan-1-amine

• ChemBase编号: 517649
• 分子式: C25H29ClN4O
• 平均质量: 436.97696
• 单一同位素质量: 436.20298925
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CNC1(CC1)c1ccccc1)C(=O)N1CCCCCCC1
• Canonical SMILES: Clc1ccc2n(c1)c(CNC1(CC1)c1ccccc1)c(n2)C(=O)N1CCCCCCC1
• InChI: InChI=1S/C25H29ClN4O/c26-20-11-12-22-28-23(24(31)29-15-7-2-1-3-8-16-29)21(30(22)18-20)17-27-25(13-14-25)19-9-5-4-6-10-19/h4-6,9-12,18,27H,1-3,7-8,13-17H2
• InChIKey: JIAOJQQNKMVWRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}-1-phenylcyclopropan-1-amine
• IUPAC传统名: N-{[2-(azocane-1-carbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}-1-phenylcyclopropan-1-amine
• 别名: N-{[2-(1-azocanylcarbonyl)-6-chloroimidazo[1,2-a]pyridin-3-yl]methyl}-1-phenylcyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.12852
• LogD (pH = 7.4): 3.8381925
• Log P: 4.3790965
• 摩尔折射率: 125.4239 cm^3
• 极化性: 47.91294 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.91
• LOG S: -5.62
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5