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

• ChemBase编号: 852311
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(nc(c(c1C)CC)C)CCNC(=O)c1cnc(nc1)c1ccncc1
• Canonical SMILES: CCc1c(C)nn(c1C)CCNC(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C19H22N6O/c1-4-17-13(2)24-25(14(17)3)10-9-21-19(26)16-11-22-18(23-12-16)15-5-7-20-8-6-15/h5-8,11-12H,4,9-10H2,1-3H3,(H,21,26)
• InChIKey: HPTBYPDOYQGELB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.121215
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5878202
• LogD (pH = 7.4): 1.5922506
• Log P: 1.592308
• 摩尔折射率: 122.3274 cm^3
• 极化性: 37.97054 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.35
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6