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

• ChemBase编号: 777872
• 分子式: C26H32N4O
• 平均质量: 416.55848
• 单一同位素质量: 416.25761166
• SMILES: c1(nc2n(c1CNCC1(c3ccccc3)CCCCC1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCC1(CCCCC1)c1ccccc1)cccc2)N1CCCC1
• InChI: InChI=1S/C26H32N4O/c31-25(29-16-9-10-17-29)24-22(30-18-8-5-13-23(30)28-24)19-27-20-26(14-6-2-7-15-26)21-11-3-1-4-12-21/h1,3-5,8,11-13,18,27H,2,6-7,9-10,14-17,19-20H2
• InChIKey: VZMNFSCNSZYOKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-phenylcyclohexyl)methyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [(1-phenylcyclohexyl)methyl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 1-(1-phenylcyclohexyl)-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): 0.90039754
• LogD (pH = 7.4): 2.348667
• Log P: 3.9536276
• 摩尔折射率: 125.3408 cm^3
• 极化性: 47.81884 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: 4.22
• LOG S: -5.38
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6