N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 576641
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: c1(c(n[nH]c1)c1ccccc1)CNC(=O)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H18N6O/c28-20(17-12-23-21(24-13-17)26-18-9-5-2-6-10-18)22-11-16-14-25-27-19(16)15-7-3-1-4-8-15/h1-10,12-14H,11H2,(H,22,28)(H,25,27)(H,23,24,26)
• InChIKey: YJGGDESDHRKUCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.71995
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.304377
• LogD (pH = 7.4): 3.304493
• Log P: 3.3044965
• 摩尔折射率: 108.1938 cm^3
• 极化性: 41.3005 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: 2.65
• LOG S: -4.16
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 6