N-ethyl-4-({[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}amino)piperidine-1-carboxamide

• ChemBase编号: 408564
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(Sc2ncccn2)oc(cc1)CNC1CCN(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NCc1ccc(o1)Sc1ncccn1
• InChI: InChI=1S/C17H23N5O2S/c1-2-18-17(23)22-10-6-13(7-11-22)21-12-14-4-5-15(24-14)25-16-19-8-3-9-20-16/h3-5,8-9,13,21H,2,6-7,10-12H2,1H3,(H,18,23)
• InChIKey: XHAZUBMAKOMBMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-({[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}amino)piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-4-({[5-(pyrimidin-2-ylsulfanyl)furan-2-yl]methyl}amino)piperidine-1-carboxamide
• 别名: N-ethyl-4-({[5-(pyrimidin-2-ylthio)-2-furyl]methyl}amino)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.787569
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6237233
• LogD (pH = 7.4): 0.07119483
• Log P: 1.1257963
• 摩尔折射率: 98.2889 cm^3
• 极化性: 37.80847 Å^3
• 极化表面积: 83.29 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: 5
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.79
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 6