1-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-N,4-dimethylpiperidine-4-carboxamide

• ChemBase编号: 792437
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(ncc(CN2CCC(C(=O)NC)(CC2)C)cn1)SCc1ccccc1
• Canonical SMILES: CNC(=O)C1(C)CCN(CC1)Cc1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C20H26N4OS/c1-20(18(25)21-2)8-10-24(11-9-20)14-17-12-22-19(23-13-17)26-15-16-6-4-3-5-7-16/h3-7,12-13H,8-11,14-15H2,1-2H3,(H,21,25)
• InChIKey: WWVOGHYEKFNKDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-N,4-dimethylpiperidine-4-carboxamide
• IUPAC传统名: 1-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-N,4-dimethylpiperidine-4-carboxamide
• 别名: 1-{[2-(benzylthio)pyrimidin-5-yl]methyl}-N,4-dimethylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.315057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95245457
• LogD (pH = 7.4): 2.5983965
• Log P: 2.964689
• 摩尔折射率: 108.2335 cm^3
• 极化性: 41.62944 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: 2.08
• LOG S: -3.68
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6