5-ethyl-2-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)pyrimidine

• ChemBase编号: 699686
• 分子式: C16H24N6S
• 平均质量: 332.46696
• 单一同位素质量: 332.1783158
• SMILES: n1(c(nnc1SC)CC1CCN(c2ncc(cn2)CC)CC1)C
• Canonical SMILES: CCc1cnc(nc1)N1CCC(CC1)Cc1nnc(n1C)SC
• InChI: InChI=1S/C16H24N6S/c1-4-12-10-17-15(18-11-12)22-7-5-13(6-8-22)9-14-19-20-16(23-3)21(14)2/h10-11,13H,4-9H2,1-3H3
• InChIKey: BZLTYNTWQPJNRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)pyrimidine
• IUPAC传统名: 5-ethyl-2-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)pyrimidine
• 别名: 5-ethyl-2-(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8314605
• LogD (pH = 7.4): 2.8331242
• Log P: 2.8331454
• 摩尔折射率: 97.851 cm^3
• 极化性: 35.73403 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.31
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5