N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 501645
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: c1(ncnn1CC)C(NC(=O)c1cnc(nc1)Nc1ccccc1)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C17H19N7O/c1-3-24-15(20-11-21-24)12(2)22-16(25)13-9-18-17(19-10-13)23-14-7-5-4-6-8-14/h4-12H,3H2,1-2H3,(H,22,25)(H,18,19,23)
• InChIKey: MDEZJJPDLBHCCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.741982
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7072713
• LogD (pH = 7.4): 1.7073133
• Log P: 1.7073158
• 摩尔折射率: 106.3892 cm^3
• 极化性: 34.932487 Å^3
• 极化表面积: 97.62 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: 5
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.83
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6