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

• ChemBase编号: 696663
• 分子式: C15H19N7OS2
• 平均质量: 377.48766
• 单一同位素质量: 377.10925026
• SMILES: c12n(c(cc(n1)C(=O)NCCCSc1sc(nn1)C)C(C)C)ncn2
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C15H19N7OS2/c1-9(2)12-7-11(19-14-17-8-18-22(12)14)13(23)16-5-4-6-24-15-21-20-10(3)25-15/h7-9H,4-6H2,1-3H3,(H,16,23)
• InChIKey: GDWQJKYNSPLNET-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.92751
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7282534
• LogD (pH = 7.4): 1.7282562
• Log P: 1.7282565
• 摩尔折射率: 112.361 cm^3
• 极化性: 36.783596 Å^3
• 极化表面积: 97.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.64
• 极化表面积: 97.96 Å^2
• 可自由旋转的化学键: 7