{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}[(1,3-dimethylpyrrolidin-3-yl)methyl]methylamine

• ChemBase编号: 342200
• 分子式: C20H28N4S
• 平均质量: 356.52812
• 单一同位素质量: 356.20346792
• SMILES: c1(ncc(CN(CC2(CN(CC2)C)C)C)cn1)SCc1ccccc1
• Canonical SMILES: CN(CC1(C)CCN(C1)C)Cc1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C20H28N4S/c1-20(9-10-23(2)15-20)16-24(3)13-18-11-21-19(22-12-18)25-14-17-7-5-4-6-8-17/h4-8,11-12H,9-10,13-16H2,1-3H3
• InChIKey: MNMXPAVBHXIYPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}[(1,3-dimethylpyrrolidin-3-yl)methyl]methylamine
• IUPAC传统名: {[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}[(1,3-dimethylpyrrolidin-3-yl)methyl]methylamine
• 别名: 1-[2-(benzylthio)pyrimidin-5-yl]-N-[(1,3-dimethylpyrrolidin-3-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1408452
• LogD (pH = 7.4): 1.3055404
• Log P: 3.495577
• 摩尔折射率: 108.5439 cm^3
• 极化性: 41.97676 Å^3
• 极化表面积: 32.26 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: 0
• Log P: 3.35
• LOG S: -3.65
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7