4-hydroxy-N-[4-(4-methoxyphenyl)butan-2-yl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 482898
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: n1c(c(C(=O)NC(CCc2ccc(cc2)OC)C)cnc1c1ncccc1)O
• Canonical SMILES: COc1ccc(cc1)CCC(NC(=O)c1cnc(nc1O)c1ccccn1)C
• InChI: InChI=1S/C21H22N4O3/c1-14(6-7-15-8-10-16(28-2)11-9-15)24-20(26)17-13-23-19(25-21(17)27)18-5-3-4-12-22-18/h3-5,8-14H,6-7H2,1-2H3,(H,24,26)(H,23,25,27)
• InChIKey: BFSQDAJVFAQLRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[4-(4-methoxyphenyl)butan-2-yl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[4-(4-methoxyphenyl)butan-2-yl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[3-(4-methoxyphenyl)-1-methylpropyl]-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.622372
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.1963468
• LogD (pH = 7.4): 4.1961293
• Log P: 4.1963825
• 摩尔折射率: 116.7246 cm^3
• 极化性: 40.850643 Å^3
• 极化表面积: 97.23 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: 6
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.61
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 7