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

• ChemBase编号: 618016
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: n1(ncc(c1)CN(C(=O)c1cnc(nc1)Nc1ccccc1)C)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C22H20N6O/c1-27(15-17-12-25-28(16-17)20-10-6-3-7-11-20)21(29)18-13-23-22(24-14-18)26-19-8-4-2-5-9-19/h2-14,16H,15H2,1H3,(H,23,24,26)
• InChIKey: MJSIWSZKRZSCNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.811489
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2766948
• LogD (pH = 7.4): 3.276729
• Log P: 3.2767313
• 摩尔折射率: 113.0006 cm^3
• 极化性: 42.458286 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 1.81
• LOG S: -3.55
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6