N-(2-hydroxy-2-phenylethyl)-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrimidine-2-carboxamide

• ChemBase编号: 398814
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(nc2n(c1)cccn2)C(=O)N(CC(c1ccccc1)O)Cc1ccncc1
• Canonical SMILES: O=C(c1cn2c(n1)nccc2)N(CC(c1ccccc1)O)Cc1ccncc1
• InChI: InChI=1S/C21H19N5O2/c27-19(17-5-2-1-3-6-17)15-26(13-16-7-10-22-11-8-16)20(28)18-14-25-12-4-9-23-21(25)24-18/h1-12,14,19,27H,13,15H2
• InChIKey: HJPKCMLIHDAOTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxy-2-phenylethyl)-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-(2-hydroxy-2-phenylethyl)-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrimidine-2-carboxamide
• 别名: N-(2-hydroxy-2-phenylethyl)-N-(pyridin-4-ylmethyl)imidazo[1,2-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.091201
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9824646
• LogD (pH = 7.4): 1.0904567
• Log P: 1.0920765
• 摩尔折射率: 106.3202 cm^3
• 极化性: 39.677395 Å^3
• 极化表面积: 83.62 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: 5
• 质子供体: 1
• Log P: 0.7
• LOG S: -1.22
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 6