4-hydroxy-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase编号: 446121
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(c(nc(nc1)c1ccc(cc1)C)O)C(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C19H21N5O2/c1-13-4-6-15(7-5-13)17-20-11-16(18(25)22-17)19(26)23(2)9-8-14-10-21-24(3)12-14/h4-7,10-12H,8-9H2,1-3H3,(H,20,22,25)
• InChIKey: HXJNFLHMQUZBLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.790398
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4864018
• LogD (pH = 7.4): 3.4863343
• Log P: 3.4865074
• 摩尔折射率: 122.6118 cm^3
• 极化性: 37.71097 Å^3
• 极化表面积: 84.14 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: 1.14
• LOG S: -2.74
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5