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

• ChemBase编号: 495708
• 分子式: C13H15N7OS2
• 平均质量: 349.4345
• 单一同位素质量: 349.07795014
• SMILES: n12c(nnc1C(=O)NCCSc1sc(nn1)C)nc(cc2C)C
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)c1nnc2n1c(C)cc(n2)C
• InChI: InChI=1S/C13H15N7OS2/c1-7-6-8(2)20-10(17-18-12(20)15-7)11(21)14-4-5-22-13-19-16-9(3)23-13/h6H,4-5H2,1-3H3,(H,14,21)
• InChIKey: PWDSPCIXFBEHTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.270042
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6177537
• LogD (pH = 7.4): -0.6177512
• Log P: -0.6177506
• 摩尔折射率: 94.4956 cm^3
• 极化性: 33.07694 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: 1.41
• LOG S: -2.95
• 极化表面积: 97.96 Å^2
• 可自由旋转的化学键: 5