N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 621972
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(NC(=O)c2cnc(nc2)Nc2ccccc2)c(cnn1CCCC)C
• Canonical SMILES: CCCCn1ncc(c1NC(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C19H22N6O/c1-3-4-10-25-17(14(2)11-22-25)24-18(26)15-12-20-19(21-13-15)23-16-8-6-5-7-9-16/h5-9,11-13H,3-4,10H2,1-2H3,(H,24,26)(H,20,21,23)
• InChIKey: SJGFYDSKTKTLPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2-butyl-4-methylpyrazol-3-yl)-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-(1-butyl-4-methyl-1H-pyrazol-5-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.393721
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6147366
• LogD (pH = 7.4): 3.6147985
• Log P: 3.6148036
• 摩尔折射率: 113.7595 cm^3
• 极化性: 37.74436 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.29
• LOG S: -4.56
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7