N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 553318
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: n1n(c2c(c1CNC(=O)c1cnc(nc1)Nc1ccccc1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNC(=O)c1cnc(nc1)Nc1ccccc1)nn2C
• InChI: InChI=1S/C21H20N6O/c1-14-8-9-19-17(10-14)18(26-27(19)2)13-22-20(28)15-11-23-21(24-12-15)25-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,22,28)(H,23,24,25)
• InChIKey: LDOZXRRTXKXBNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.71717
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.008856
• LogD (pH = 7.4): 3.0088658
• Log P: 3.008868
• 摩尔折射率: 119.4923 cm^3
• 极化性: 41.37688 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: 2.82
• LOG S: -4.32
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5