2-cyclopropyl-4-hydroxy-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 666504
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(C(=O)N(Cc2ncccc2)CCc2ccccc2)c(nc(nc1)C1CC1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)N(Cc1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C22H22N4O2/c27-21-19(14-24-20(25-21)17-9-10-17)22(28)26(15-18-8-4-5-12-23-18)13-11-16-6-2-1-3-7-16/h1-8,12,14,17H,9-11,13,15H2,(H,24,25,27)
• InChIKey: FVUZQEKUAQTHBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-hydroxy-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-cyclopropyl-4-hydroxy-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: 2-cyclopropyl-4-hydroxy-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.885937
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1492333
• LogD (pH = 7.4): 4.166647
• Log P: 4.1670156
• 摩尔折射率: 107.2132 cm^3
• 极化性: 40.513287 Å^3
• 极化表面积: 79.21 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: 1.53
• LOG S: -1.94
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 7