{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]methylamine

• ChemBase编号: 424876
• 分子式: C18H22N6S
• 平均质量: 354.47248
• 单一同位素质量: 354.16266573
• SMILES: c1(n(cnn1)CC)CN(Cc1cnc(nc1)SCc1ccccc1)C
• Canonical SMILES: CCn1cnnc1CN(Cc1cnc(nc1)SCc1ccccc1)C
• InChI: InChI=1S/C18H22N6S/c1-3-24-14-21-22-17(24)12-23(2)11-16-9-19-18(20-10-16)25-13-15-7-5-4-6-8-15/h4-10,14H,3,11-13H2,1-2H3
• InChIKey: PKVYJCUNKLNDFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]methylamine
• IUPAC传统名: {[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}[(4-ethyl-1,2,4-triazol-3-yl)methyl]methylamine
• 别名: 1-[2-(benzylthio)pyrimidin-5-yl]-N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9537064
• LogD (pH = 7.4): 2.2134743
• Log P: 2.2180324
• 摩尔折射率: 105.3876 cm^3
• 极化性: 39.22787 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -2.96
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 8