4-({[6-amino-2-(butylsulfanyl)pyrimidin-4-yl](methyl)amino}methyl)-1-methylpyrrolidin-2-one

• ChemBase编号: 587309
• 分子式: C15H25N5OS
• 平均质量: 323.4569
• 单一同位素质量: 323.17798145
• SMILES: n1c(cc(nc1SCCCC)N)N(CC1CN(C(=O)C1)C)C
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N(CC1CC(=O)N(C1)C)C
• InChI: InChI=1S/C15H25N5OS/c1-4-5-6-22-15-17-12(16)8-13(18-15)19(2)9-11-7-14(21)20(3)10-11/h8,11H,4-7,9-10H2,1-3H3,(H2,16,17,18)
• InChIKey: JIXSDVNQTSFKJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4577889
• LogD (pH = 7.4): 1.7955567
• Log P: 2.1773875
• 摩尔折射率: 94.3008 cm^3
• 极化性: 34.634842 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.94
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 7