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

• ChemBase编号: 507799
• 分子式: C18H28N6OS
• 平均质量: 376.51952
• 单一同位素质量: 376.20453055
• SMILES: n1c(onc1C(C)C)C1CN(c2nc(nc(c2)N)SCCCC)CCC1
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCCC(C1)c1onc(n1)C(C)C
• InChI: InChI=1S/C18H28N6OS/c1-4-5-9-26-18-20-14(19)10-15(21-18)24-8-6-7-13(11-24)17-22-16(12(2)3)23-25-17/h10,12-13H,4-9,11H2,1-3H3,(H2,19,20,21)
• InChIKey: SUIQXQKYAZTIMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(butylsulfanyl)-6-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}pyrimidin-4-amine
• IUPAC传统名: 2-(butylsulfanyl)-6-[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine
• 别名: 2-(butylthio)-6-[3-(3-isopropyl-1,2,4-oxadiazol-5-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): 3.4592614
• LogD (pH = 7.4): 4.8337455
• Log P: 5.1972175
• 摩尔折射率: 109.6308 cm^3
• 极化性: 39.821594 Å^3
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.99
• LOG S: -5.35
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 7