[1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 842855
• 分子式: C14H22N6S
• 平均质量: 306.42968
• 单一同位素质量: 306.16266573
• SMILES: c1(ncnn1C)C(NCc1cnc(nc1)SCCC)CC
• Canonical SMILES: CCCSc1ncc(cn1)CNC(c1ncnn1C)CC
• InChI: InChI=1S/C14H22N6S/c1-4-6-21-14-16-8-11(9-17-14)7-15-12(5-2)13-18-10-19-20(13)3/h8-10,12,15H,4-7H2,1-3H3
• InChIKey: MMPMKDDKAFOOGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-methyl-1H-1,2,4-triazol-5-yl)propyl]({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: [1-(2-methyl-1,2,4-triazol-3-yl)propyl]({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine
• 别名: 1-(1-methyl-1H-1,2,4-triazol-5-yl)-N-{[2-(propylthio)pyrimidin-5-yl]methyl}propan-1-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1438487
• LogD (pH = 7.4): 2.24973
• Log P: 2.3209064
• 摩尔折射率: 99.032 cm^3
• 极化性: 33.309902 Å^3
• 极化表面积: 68.52 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: 1
• Log P: 0.91
• LOG S: -1.21
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 8