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

• ChemBase编号: 673300
• 分子式: C19H22N6S
• 平均质量: 366.48318
• 单一同位素质量: 366.16266573
• SMILES: c1(nnc[nH]1)C1CN(Cc2cnc(nc2)SCc2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)CSc1ncc(cn1)CN1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C19H22N6S/c1-2-5-15(6-3-1)13-26-19-20-9-16(10-21-19)11-25-8-4-7-17(12-25)18-22-14-23-24-18/h1-3,5-6,9-10,14,17H,4,7-8,11-13H2,(H,22,23,24)
• InChIKey: SWGRXMQYHKCMHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.687064
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39845464
• LogD (pH = 7.4): 2.0224195
• Log P: 2.3885832
• 摩尔折射率: 107.8856 cm^3
• 极化性: 40.34469 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.54
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 6