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

• ChemBase编号: 656637
• 分子式: C16H26N4OS
• 平均质量: 322.46884
• 单一同位素质量: 322.18273247
• SMILES: N1(C(C(=O)NC)CCCC1)Cc1cnc(nc1)SCCCC
• Canonical SMILES: CCCCSc1ncc(cn1)CN1CCCCC1C(=O)NC
• InChI: InChI=1S/C16H26N4OS/c1-3-4-9-22-16-18-10-13(11-19-16)12-20-8-6-5-7-14(20)15(21)17-2/h10-11,14H,3-9,12H2,1-2H3,(H,17,21)
• InChIKey: PPSMFVAPUKVGNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.888438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7086307
• LogD (pH = 7.4): 2.449553
• Log P: 2.4752955
• 摩尔折射率: 92.5835 cm^3
• 极化性: 35.716156 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 1.54
• LOG S: -2.87
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7