7-oxo-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 657516
• 分子式: C13H15N7O2S
• 平均质量: 333.3689
• 单一同位素质量: 333.10079376
• SMILES: n12c(=O)c(C(=O)Nc3sc(nn3)C(CCC)C)c[nH]c1ncn2
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)c1c[nH]c2n(c1=O)ncn2)C
• InChI: InChI=1S/C13H15N7O2S/c1-3-4-7(2)10-18-19-13(23-10)17-9(21)8-5-14-12-15-6-16-20(12)11(8)22/h5-7H,3-4H2,1-2H3,(H,14,15,16)(H,17,19,21)
• InChIKey: BUZAOYMJAXVHJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-oxo-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: 7-oxo-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.660301
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.7505362
• LogD (pH = 7.4): 1.7483109
• Log P: 1.7505711
• 摩尔折射率: 88.2212 cm^3
• 极化性: 30.876059 Å^3
• 极化表面积: 114.69 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: 2
• Log P: -0.73
• LOG S: -2.32
• 极化表面积: 117.93 Å^2
• 可自由旋转的化学键: 5