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

• ChemBase编号: 562560
• 分子式: C17H26N6S
• 平均质量: 346.49354
• 单一同位素质量: 346.19396586
• SMILES: c1(n(cnn1)C)CC1CCN(Cc2cnc(nc2)SCCC)CC1
• Canonical SMILES: CCCSc1ncc(cn1)CN1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C17H26N6S/c1-3-8-24-17-18-10-15(11-19-17)12-23-6-4-14(5-7-23)9-16-21-20-13-22(16)2/h10-11,13-14H,3-9,12H2,1-2H3
• InChIKey: GIDUNXGBDYVBGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.14698116
• LogD (pH = 7.4): 1.4714074
• Log P: 1.7998105
• 摩尔折射率: 102.1714 cm^3
• 极化性: 38.037865 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 1.31
• LOG S: -1.84
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 7