4-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-6-methoxypyrimidin-2-amine

• ChemBase编号: 531778
• 分子式: C16H23N7OS
• 平均质量: 361.46512
• 单一同位素质量: 361.16847939
• SMILES: n1c(N2CCN(Cc3cnc(nc3)SCC)CC2)cc(nc1N)OC
• Canonical SMILES: CCSc1ncc(cn1)CN1CCN(CC1)c1cc(OC)nc(n1)N
• InChI: InChI=1S/C16H23N7OS/c1-3-25-16-18-9-12(10-19-16)11-22-4-6-23(7-5-22)13-8-14(24-2)21-15(17)20-13/h8-10H,3-7,11H2,1-2H3,(H2,17,20,21)
• InChIKey: SBWYMTJFZVBCLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-6-methoxypyrimidin-2-amine
• IUPAC传统名: 4-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}piperazin-1-yl)-6-methoxypyrimidin-2-amine
• 别名: 4-(4-{[2-(ethylthio)pyrimidin-5-yl]methyl}piperazin-1-yl)-6-methoxypyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.352177
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.5971248
• LogD (pH = 7.4): 2.1409247
• Log P: 2.2469985
• 摩尔折射率: 103.7172 cm^3
• 极化性: 37.920357 Å^3
• 极化表面积: 93.29 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: 6
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.38
• 极化表面积: 93.29 Å^2
• 可自由旋转的化学键: 6