4-({[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amino)-1-(2-phenylethyl)pyrrolidin-2-one

• ChemBase编号: 848618
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: N1(C(=O)CC(C1)NCc1cnc(nc1)SC)CCc1ccccc1
• Canonical SMILES: CSc1ncc(cn1)CNC1CC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C18H22N4OS/c1-24-18-20-11-15(12-21-18)10-19-16-9-17(23)22(13-16)8-7-14-5-3-2-4-6-14/h2-6,11-12,16,19H,7-10,13H2,1H3
• InChIKey: FOVUJYMGQCZIOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amino)-1-(2-phenylethyl)pyrrolidin-2-one
• IUPAC传统名: 4-({[2-(methylsulfanyl)pyrimidin-5-yl]methyl}amino)-1-(2-phenylethyl)pyrrolidin-2-one
• 别名: 4-({[2-(methylthio)-5-pyrimidinyl]methyl}amino)-1-(2-phenylethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16298895
• LogD (pH = 7.4): 1.5606892
• Log P: 2.1718695
• 摩尔折射率: 98.1436 cm^3
• 极化性: 37.943806 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.04
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6