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

• ChemBase编号: 317186
• 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)NCc1nnc(s1)CC)C(C)C)ncn2
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C14H17N7OS/c1-4-11-19-20-12(23-11)6-15-13(22)9-5-10(8(2)3)21-14(18-9)16-7-17-21/h5,7-8H,4,6H2,1-3H3,(H,15,22)
• InChIKey: BQQGKMUQSSPWPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.566062
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1560596
• LogD (pH = 7.4): 1.1560618
• Log P: 1.156062
• 摩尔折射率: 99.6917 cm^3
• 极化性: 31.875372 Å^3
• 极化表面积: 97.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.09
• 极化表面积: 97.96 Å^2
• 可自由旋转的化学键: 5