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

• ChemBase编号: 833243
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(cn(nc1)C)C(NC(=O)c1cnc(nc1)Nc1ccccc1)C
• Canonical SMILES: Cn1ncc(c1)C(NC(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C17H18N6O/c1-12(14-10-20-23(2)11-14)21-16(24)13-8-18-17(19-9-13)22-15-6-4-3-5-7-15/h3-12H,1-2H3,(H,21,24)(H,18,19,22)
• InChIKey: GFOFFCWOVFSDNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.750121
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8115897
• LogD (pH = 7.4): 1.8116689
• Log P: 1.8116719
• 摩尔折射率: 103.0644 cm^3
• 极化性: 33.957123 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.35
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5