N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 691739
• 分子式: C14H17N7OS
• 平均质量: 331.39608
• 单一同位素质量: 331.1215292
• SMILES: c12n(c(cc(n1)C(=O)N(Cc1c(nns1)C)C)C(C)C)ncn2
• Canonical SMILES: CN(C(=O)c1cc(C(C)C)n2c(n1)ncn2)Cc1snnc1C
• InChI: InChI=1S/C14H17N7OS/c1-8(2)11-5-10(17-14-15-7-16-21(11)14)13(22)20(4)6-12-9(3)18-19-23-12/h5,7-8H,6H2,1-4H3
• InChIKey: HANZKZOITGKMMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5604707
• LogD (pH = 7.4): 1.5604722
• Log P: 1.5604722
• 摩尔折射率: 99.5362 cm^3
• 极化性: 31.885725 Å^3
• 极化表面积: 89.17 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: 0
• Log P: 0.09
• LOG S: -3.0
• 极化表面积: 89.17 Å^2
• 可自由旋转的化学键: 4