4-methyl-6-(4-{[3-(methylsulfanyl)propyl]amino}piperidin-1-yl)pyrimidin-2-amine

• ChemBase编号: 700057
• 分子式: C14H25N5S
• 平均质量: 295.4468
• 单一同位素质量: 295.18306683
• SMILES: n1c(N2CCC(CC2)NCCCSC)cc(nc1N)C
• Canonical SMILES: CSCCCNC1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C14H25N5S/c1-11-10-13(18-14(15)17-11)19-7-4-12(5-8-19)16-6-3-9-20-2/h10,12,16H,3-9H2,1-2H3,(H2,15,17,18)
• InChIKey: CNWWDROGZKCNGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-(4-{[3-(methylsulfanyl)propyl]amino}piperidin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-(4-{[3-(methylsulfanyl)propyl]amino}piperidin-1-yl)pyrimidin-2-amine
• 别名: 4-methyl-6-(4-{[3-(methylthio)propyl]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): -3.6882684
• LogD (pH = 7.4): -2.0869215
• Log P: 1.3854616
• 摩尔折射率: 88.696 cm^3
• 极化性: 33.008003 Å^3
• 极化表面积: 67.07 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: 3
• 质子供体: 2
• Log P: 1.55
• LOG S: -1.67
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6