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

• ChemBase编号: 750073
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: n1c(n(nc1C)CCNC(=O)c1cnc(nc1)Nc1ccccc1)C
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCCn1nc(nc1C)C
• InChI: InChI=1S/C17H19N7O/c1-12-21-13(2)24(23-12)9-8-18-16(25)14-10-19-17(20-11-14)22-15-6-4-3-5-7-15/h3-7,10-11H,8-9H2,1-2H3,(H,18,25)(H,19,20,22)
• InChIKey: KWQZKPLKPMRUNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.753412
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.153076
• LogD (pH = 7.4): 1.1539887
• Log P: 1.1540023
• 摩尔折射率: 106.3612 cm^3
• 极化性: 34.858025 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: 0.3
• LOG S: -3.23
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 6