1-{1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]piperidin-3-yl}pyrrolidin-2-one

• ChemBase编号: 557334
• 分子式: C17H27N5OS
• 平均质量: 349.49418
• 单一同位素质量: 349.19363151
• SMILES: n1c(N2CC(N3C(=O)CCC3)CCC2)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCCC(C1)N1CCCC1=O
• InChI: InChI=1S/C17H27N5OS/c1-2-3-10-24-17-19-14(18)11-15(20-17)21-8-4-6-13(12-21)22-9-5-7-16(22)23/h11,13H,2-10,12H2,1H3,(H2,18,19,20)
• InChIKey: SMPMJJZBFQVNGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]piperidin-3-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[6-amino-2-(butylsulfanyl)pyrimidin-4-yl]piperidin-3-yl}pyrrolidin-2-one
• 别名: 1-{1-[6-amino-2-(butylthio)pyrimidin-4-yl]piperidin-3-yl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.282404
• LogD (pH = 7.4): 2.6247423
• Log P: 2.982999
• 摩尔折射率: 101.5028 cm^3
• 极化性: 37.587498 Å^3
• 极化表面积: 75.35 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: 1
• Log P: 2.83
• LOG S: -4.17
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 6