N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 676799
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: C(=O)(c1cnc(nc1)Nc1ccccc1)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C18H20N6O/c1-12(8-16-9-13(2)23-24-16)21-17(25)14-10-19-18(20-11-14)22-15-6-4-3-5-7-15/h3-7,9-12H,8H2,1-2H3,(H,21,25)(H,23,24)(H,19,20,22)
• InChIKey: ZVOHSJFYGBNWLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.766524
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7979962
• LogD (pH = 7.4): 1.7993082
• Log P: 1.7993268
• 摩尔折射率: 97.1828 cm^3
• 极化性: 35.798588 Å^3
• 极化表面积: 95.59 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: 4
• 质子供体: 3
• Log P: 1.48
• LOG S: -2.92
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 6