(5S)-5-[({[2-(methylsulfanyl)pyrimidin-5-yl]methyl}(pyridin-3-ylmethyl)amino)methyl]pyrrolidin-2-one

• ChemBase编号: 435951
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(ncc(CN(Cc2cnccc2)C[C@H]2NC(=O)CC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN(Cc1cccnc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C17H21N5OS/c1-24-17-19-8-14(9-20-17)11-22(10-13-3-2-6-18-7-13)12-15-4-5-16(23)21-15/h2-3,6-9,15H,4-5,10-12H2,1H3,(H,21,23)/t15-/m0/s1
• InChIKey: JERPLOWJNRNRGX-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-[({[2-(methylsulfanyl)pyrimidin-5-yl]methyl}(pyridin-3-ylmethyl)amino)methyl]pyrrolidin-2-one
• IUPAC传统名: (5S)-5-[({[2-(methylsulfanyl)pyrimidin-5-yl]methyl}(pyridin-3-ylmethyl)amino)methyl]pyrrolidin-2-one
• 别名: (5S)-5-{[{[2-(methylthio)pyrimidin-5-yl]methyl}(pyridin-3-ylmethyl)amino]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.534398
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.21880884
• LogD (pH = 7.4): 1.0133715
• Log P: 1.1135689
• 摩尔折射率: 96.3847 cm^3
• 极化性: 37.04375 Å^3
• 极化表面积: 71.01 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: 5
• 质子供体: 1
• Log P: -0.52
• LOG S: -1.27
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 7