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

• ChemBase编号: 711141
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: C(=O)(NC(Cn1nccc1)c1ccccc1)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C22H20N6O/c29-21(18-14-23-22(24-15-18)26-19-10-5-2-6-11-19)27-20(16-28-13-7-12-25-28)17-8-3-1-4-9-17/h1-15,20H,16H2,(H,27,29)(H,23,24,26)
• InChIKey: LCCXYSBBHRHSCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.759433
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2564485
• LogD (pH = 7.4): 3.256581
• Log P: 3.2565846
• 摩尔折射率: 122.4048 cm^3
• 极化性: 41.781635 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.56
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 7