4-hydroxy-N-methyl-2-(3-methylphenyl)-N-[1-(pyridin-3-yl)propyl]pyrimidine-5-carboxamide

• ChemBase编号: 852257
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: C(=O)(c1c(nc(nc1)c1cc(ccc1)C)O)N(C(c1cnccc1)CC)C
• Canonical SMILES: CCC(N(C(=O)c1cnc(nc1O)c1cccc(c1)C)C)c1cccnc1
• InChI: InChI=1S/C21H22N4O2/c1-4-18(16-9-6-10-22-12-16)25(3)21(27)17-13-23-19(24-20(17)26)15-8-5-7-14(2)11-15/h5-13,18H,4H2,1-3H3,(H,23,24,26)
• InChIKey: YBGQWPONZRIFJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-2-(3-methylphenyl)-N-[1-(pyridin-3-yl)propyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-2-(3-methylphenyl)-N-[1-(pyridin-3-yl)propyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-methyl-2-(3-methylphenyl)-N-(1-pyridin-3-ylpropyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.778785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.470266
• LogD (pH = 7.4): 4.53827
• Log P: 4.5394173
• 摩尔折射率: 115.7393 cm^3
• 极化性: 40.081066 Å^3
• 极化表面积: 79.21 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: 5
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.39
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 5