N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 667258
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(nc2n(c1)cccn2)C(=O)NCC1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C20H22N4O2/c1-26-16-7-5-15(6-8-16)20(9-2-3-10-20)14-22-18(25)17-13-24-12-4-11-21-19(24)23-17/h4-8,11-13H,2-3,9-10,14H2,1H3,(H,22,25)
• InChIKey: CBDSOBDTFKCYGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.442437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2912977
• LogD (pH = 7.4): 2.2913096
• Log P: 2.2913098
• 摩尔折射率: 100.493 cm^3
• 极化性: 37.681458 Å^3
• 极化表面积: 68.52 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: 2.96
• LOG S: -4.28
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5