N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 397229
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: n1(c(nnc1)CCNC(=O)c1cnc(nc1)Nc1ccccc1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C17H19N7O/c1-2-24-12-21-23-15(24)8-9-18-16(25)13-10-19-17(20-11-13)22-14-6-4-3-5-7-14/h3-7,10-12H,2,8-9H2,1H3,(H,18,25)(H,19,20,22)
• InChIKey: PXUOTGBRUZFGJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.756674
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.778811
• LogD (pH = 7.4): 0.7789743
• Log P: 0.7789782
• 摩尔折射率: 96.5849 cm^3
• 极化性: 34.942364 Å^3
• 极化表面积: 97.62 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: 5
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.15
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 7