2-(butylsulfanyl)-6-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]pyrimidin-4-amine

• ChemBase编号: 565320
• 分子式: C16H24N6OS
• 平均质量: 348.46636
• 单一同位素质量: 348.17323042
• SMILES: n1c(N2CCC(c3nc(on3)C)CC2)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCC(CC1)c1noc(n1)C
• InChI: InChI=1S/C16H24N6OS/c1-3-4-9-24-16-19-13(17)10-14(20-16)22-7-5-12(6-8-22)15-18-11(2)23-21-15/h10,12H,3-9H2,1-2H3,(H2,17,19,20)
• InChIKey: ZEVUGSWLNWSJKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butylsulfanyl)-6-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]pyrimidin-4-amine
• IUPAC传统名: 2-(butylsulfanyl)-6-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]pyrimidin-4-amine
• 别名: 2-(butylthio)-6-[4-(5-methyl-1,2,4-oxadiazol-3-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): 2.1244085
• LogD (pH = 7.4): 3.4984791
• Log P: 3.8656464
• 摩尔折射率: 100.5834 cm^3
• 极化性: 36.151337 Å^3
• 极化表面积: 93.96 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: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.37
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 6