2-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-5-methylpyrimidin-4-amine

• ChemBase编号: 822468
• 分子式: C16H23N7S
• 平均质量: 345.46572
• 单一同位素质量: 345.17356477
• SMILES: n1c(N2CCN(Cc3cnc(nc3)SCC)CC2)ncc(c1N)C
• Canonical SMILES: CCSc1ncc(cn1)CN1CCN(CC1)c1ncc(c(n1)N)C
• InChI: InChI=1S/C16H23N7S/c1-3-24-16-19-9-13(10-20-16)11-22-4-6-23(7-5-22)15-18-8-12(2)14(17)21-15/h8-10H,3-7,11H2,1-2H3,(H2,17,18,21)
• InChIKey: GSDWIQYXVHLGSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-5-methylpyrimidin-4-amine
• IUPAC传统名: 2-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-5-methylpyrimidin-4-amine
• 别名: 2-(4-{[2-(ethylthio)pyrimidin-5-yl]methyl}piperazin-1-yl)-5-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.0488224
• LogD (pH = 7.4): 2.281411
• Log P: 2.3236337
• 摩尔折射率: 101.9817 cm^3
• 极化性: 37.149803 Å^3
• 极化表面积: 84.06 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: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -1.83
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 5