2-(butylsulfanyl)-5-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}pyrimidine

• ChemBase编号: 672207
• 分子式: C16H24N6S
• 平均质量: 332.46696
• 单一同位素质量: 332.1783158
• SMILES: c1(nc(n[nH]1)C)C1N(Cc2cnc(nc2)SCCCC)CCC1
• Canonical SMILES: CCCCSc1ncc(cn1)CN1CCCC1c1[nH]nc(n1)C
• InChI: InChI=1S/C16H24N6S/c1-3-4-8-23-16-17-9-13(10-18-16)11-22-7-5-6-14(22)15-19-12(2)20-21-15/h9-10,14H,3-8,11H2,1-2H3,(H,19,20,21)
• InChIKey: VZZZVTGKZWUFOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butylsulfanyl)-5-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(butylsulfanyl)-5-{[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl}pyrimidine
• 别名: 2-(butylthio)-5-{[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• Acid pKa: 8.358494
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.714049
• LogD (pH = 7.4): 2.934391
• Log P: 2.983082
• 摩尔折射率: 96.6045 cm^3
• 极化性: 36.265026 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -1.94
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7