4-hydroxy-N,2-dimethyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 492473
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1(ncc(c1)CN(C(=O)c1c(nc(nc1)C)O)C)c1c(C)cccc1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N(Cc1cnn(c1)c1ccccc1C)C
• InChI: InChI=1S/C18H19N5O2/c1-12-6-4-5-7-16(12)23-11-14(8-20-23)10-22(3)18(25)15-9-19-13(2)21-17(15)24/h4-9,11H,10H2,1-3H3,(H,19,21,24)
• InChIKey: OTOBLSSFCXBAHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.939528
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0204077
• LogD (pH = 7.4): 3.0203218
• Log P: 3.0204442
• 摩尔折射率: 96.5284 cm^3
• 极化性: 35.866913 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.33
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4