4-methyl-6-[4-({[4-(methylsulfanyl)phenyl]methyl}amino)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 658462
• 分子式: C18H25N5S
• 平均质量: 343.4896
• 单一同位素质量: 343.18306683
• SMILES: n1c(N2CCC(NCc3ccc(SC)cc3)CC2)cc(nc1N)C
• Canonical SMILES: CSc1ccc(cc1)CNC1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C18H25N5S/c1-13-11-17(22-18(19)21-13)23-9-7-15(8-10-23)20-12-14-3-5-16(24-2)6-4-14/h3-6,11,15,20H,7-10,12H2,1-2H3,(H2,19,21,22)
• InChIKey: OPUPPGWRLDJAQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[4-({[4-(methylsulfanyl)phenyl]methyl}amino)piperidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-[4-({[4-(methylsulfanyl)phenyl]methyl}amino)piperidin-1-yl]pyrimidin-2-amine
• 别名: 4-methyl-6-(4-{[4-(methylthio)benzyl]amino}piperidin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022633
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3058214
• LogD (pH = 7.4): -0.20277944
• Log P: 2.7299156
• 摩尔折射率: 104.2302 cm^3
• 极化性: 38.903366 Å^3
• 极化表面积: 67.07 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: 3
• 质子供体: 2
• Log P: 2.86
• LOG S: -3.14
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5