2-(butylsulfanyl)-6-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]pyrimidin-4-amine

• ChemBase编号: 455674
• 分子式: C18H26N6S
• 平均质量: 358.50424
• 单一同位素质量: 358.19396586
• SMILES: n1c(N2CCC(c3ncncc3C)CC2)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCC(CC1)c1ncncc1C
• InChI: InChI=1S/C18H26N6S/c1-3-4-9-25-18-22-15(19)10-16(23-18)24-7-5-14(6-8-24)17-13(2)11-20-12-21-17/h10-12,14H,3-9H2,1-2H3,(H2,19,22,23)
• InChIKey: OSKYRWMRCGUGLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butylsulfanyl)-6-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]pyrimidin-4-amine
• IUPAC传统名: 2-(butylsulfanyl)-6-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]pyrimidin-4-amine
• 别名: 2-(butylthio)-6-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.328442
• LogD (pH = 7.4): 3.6695633
• Log P: 4.035876
• 摩尔折射率: 107.1992 cm^3
• 极化性: 39.22408 Å^3
• 极化表面积: 80.82 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: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.91
• 极化表面积: 80.82 Å^2
• 可自由旋转的化学键: 6