1-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-N-methylpiperidine-2-carboxamide

• ChemBase编号: 832745
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: N1(C(C(=O)NC)CCCC1)Cc1cnc(nc1)SCc1ccccc1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C19H24N4OS/c1-20-18(24)17-9-5-6-10-23(17)13-16-11-21-19(22-12-16)25-14-15-7-3-2-4-8-15/h2-4,7-8,11-12,17H,5-6,9-10,13-14H2,1H3,(H,20,24)
• InChIKey: HZGPLGGPSXWBFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-N-methylpiperidine-2-carboxamide
• IUPAC传统名: 1-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-N-methylpiperidine-2-carboxamide
• 别名: 1-{[2-(benzylthio)pyrimidin-5-yl]methyl}-N-methylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.88513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.112614
• LogD (pH = 7.4): 2.8503633
• Log P: 2.8758698
• 摩尔折射率: 103.3225 cm^3
• 极化性: 39.78642 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.27
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6