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

• ChemBase编号: 401458
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: n1(ncc(c1)CNC(=O)c1cnc(nc1)Nc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H18N6O/c28-20(17-13-23-21(24-14-17)26-18-7-3-1-4-8-18)22-11-16-12-25-27(15-16)19-9-5-2-6-10-19/h1-10,12-15H,11H2,(H,22,28)(H,23,24,26)
• InChIKey: XEROTBMGOYPCML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.7311125
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0530183
• LogD (pH = 7.4): 3.053053
• Log P: 3.0530553
• 摩尔折射率: 108.1039 cm^3
• 极化性: 40.615494 Å^3
• 极化表面积: 84.73 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: 2
• Log P: 2.55
• LOG S: -4.08
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6