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

• ChemBase编号: 544654
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: N1(c2ncccn2)CC(CNC(=O)c2oc(cc2)CSC)CCC1
• Canonical SMILES: CSCc1ccc(o1)C(=O)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C17H22N4O2S/c1-24-12-14-5-6-15(23-14)16(22)20-10-13-4-2-9-21(11-13)17-18-7-3-8-19-17/h3,5-8,13H,2,4,9-12H2,1H3,(H,20,22)
• InChIKey: QYMRICJVWBFUNC-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]methyl}furan-2-carboxamide
• IUPAC传统名: 5-[(methylsulfanyl)methyl]-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}furan-2-carboxamide
• 别名: 5-[(methylthio)methyl]-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.926903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9160547
• LogD (pH = 7.4): 1.9182625
• Log P: 1.9182909
• 摩尔折射率: 97.2301 cm^3
• 极化性: 36.06432 Å^3
• 极化表面积: 71.26 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: 2.04
• LOG S: -3.47
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6