[2-(1-methylpyrrolidin-2-yl)ethyl]({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 481535
• 分子式: C15H26N4S
• 平均质量: 294.45874
• 单一同位素质量: 294.18781785
• SMILES: c1(ncc(cn1)CNCCC1N(CCC1)C)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)CNCCC1CCCN1C
• InChI: InChI=1S/C15H26N4S/c1-3-9-20-15-17-11-13(12-18-15)10-16-7-6-14-5-4-8-19(14)2/h11-12,14,16H,3-10H2,1-2H3
• InChIKey: OYFZRRUBFMSANE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1-methylpyrrolidin-2-yl)ethyl]({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: [2-(1-methylpyrrolidin-2-yl)ethyl]({[2-(propylsulfanyl)pyrimidin-5-yl]methyl})amine
• 别名: 2-(1-methylpyrrolidin-2-yl)-N-{[2-(propylthio)pyrimidin-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9861116
• LogD (pH = 7.4): -0.6077974
• Log P: 2.2348087
• 摩尔折射率: 88.0927 cm^3
• 极化性: 34.20173 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.39
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 8