N,5,7-trimethyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 502667
• 分子式: C18H17N7O2
• 平均质量: 363.37328
• 单一同位素质量: 363.14437282
• SMILES: c1(nc2n(n1)c(cc(n2)C)C)C(=O)N(Cc1oc(nn1)c1ccccc1)C
• Canonical SMILES: Cc1cc(C)n2c(n1)nc(n2)C(=O)N(Cc1nnc(o1)c1ccccc1)C
• InChI: InChI=1S/C18H17N7O2/c1-11-9-12(2)25-18(19-11)20-15(23-25)17(26)24(3)10-14-21-22-16(27-14)13-7-5-4-6-8-13/h4-9H,10H2,1-3H3
• InChIKey: QNSHVMKNOPCVJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5,7-trimethyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N,5,7-trimethyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N,5,7-trimethyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5565485
• LogD (pH = 7.4): 1.5565485
• Log P: 1.5565485
• 摩尔折射率: 121.8456 cm^3
• 极化性: 36.599995 Å^3
• 极化表面积: 102.31 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: 7
• 质子供体: 0
• Log P: 0.38
• LOG S: -2.17
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 4