5-[(methylsulfanyl)methyl]-N-[1-(pyrimidin-2-yl)piperidin-3-yl]furan-2-carboxamide

• ChemBase编号: 476106
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(C(=O)NC2CN(c3ncccn3)CCC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C16H20N4O2S/c1-23-11-13-5-6-14(22-13)15(21)19-12-4-2-9-20(10-12)16-17-7-3-8-18-16/h3,5-8,12H,2,4,9-11H2,1H3,(H,19,21)
• InChIKey: HQHVCAKFWWDFOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(methylsulfanyl)methyl]-N-[1-(pyrimidin-2-yl)piperidin-3-yl]furan-2-carboxamide
• IUPAC传统名: 5-[(methylsulfanyl)methyl]-N-[1-(pyrimidin-2-yl)piperidin-3-yl]furan-2-carboxamide
• 别名: 5-[(methylthio)methyl]-N-[1-(2-pyrimidinyl)-3-piperidinyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.024624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8713651
• LogD (pH = 7.4): 1.8735088
• Log P: 1.8735362
• 摩尔折射率: 92.2901 cm^3
• 极化性: 34.229156 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -5.29
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4