{[1-(4-methoxyphenyl)cyclopentyl]methyl}({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 350744
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(nc2n(c1CNCC1(c3ccc(cc3)OC)CCCC1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CNCc2c(nc3n2cccc3)C(=O)N2CCCC2)CCCC1
• InChI: InChI=1S/C26H32N4O2/c1-32-21-11-9-20(10-12-21)26(13-3-4-14-26)19-27-18-22-24(25(31)29-15-6-7-16-29)28-23-8-2-5-17-30(22)23/h2,5,8-12,17,27H,3-4,6-7,13-16,18-19H2,1H3
• InChIKey: WOTHAKWSVLFAGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(4-methoxyphenyl)cyclopentyl]methyl}({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: {[1-(4-methoxyphenyl)cyclopentyl]methyl}({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 1-[1-(4-methoxyphenyl)cyclopentyl]-N-{[2-(1-pyrrolidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30097175
• LogD (pH = 7.4): 1.7539777
• Log P: 3.3513877
• 摩尔折射率: 127.203 cm^3
• 极化性: 48.483 Å^3
• 极化表面积: 58.87 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: 3.58
• LOG S: -5.22
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6