N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 397706
• 分子式: C14H15N7O
• 平均质量: 297.3152
• 单一同位素质量: 297.13380814
• SMILES: n1c(nn2c1nccc2)C(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CCNC(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C14H15N7O/c1-9-8-10(2)18-11(17-9)4-6-15-13(22)12-19-14-16-5-3-7-21(14)20-12/h3,5,7-8H,4,6H2,1-2H3,(H,15,22)
• InChIKey: ZKAGXKRRSJGTKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.77304
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.96384656
• LogD (pH = 7.4): 0.9645965
• Log P: 0.9646078
• 摩尔折射率: 91.9109 cm^3
• 极化性: 29.440313 Å^3
• 极化表面积: 97.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.65
• 极化表面积: 97.96 Å^2
• 可自由旋转的化学键: 4