4-hydroxy-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 451758
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: c1(c(nc(nc1)c1cnccc1)O)C(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)c1cnc(nc1O)c1cccnc1)C
• InChI: InChI=1S/C17H18N6O2/c1-22(7-5-12-8-20-23(2)11-12)17(25)14-10-19-15(21-16(14)24)13-4-3-6-18-9-13/h3-4,6,8-11H,5,7H2,1-2H3,(H,19,21,24)
• InChIKey: AIWDZLMCDLJUTP-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-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.745687
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7448542
• LogD (pH = 7.4): 1.752639
• Log P: 1.7529335
• 摩尔折射率: 115.4137 cm^3
• 极化性: 35.07194 Å^3
• 极化表面积: 97.03 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: 6
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.64
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 5