N-[4-(pyridin-2-yl)butyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 709778
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(oc(cc1)CSc1ncccn1)C(=O)NCCCCc1ncccc1
• Canonical SMILES: O=C(c1ccc(o1)CSc1ncccn1)NCCCCc1ccccn1
• InChI: InChI=1S/C19H20N4O2S/c24-18(21-11-4-2-7-15-6-1-3-10-20-15)17-9-8-16(25-17)14-26-19-22-12-5-13-23-19/h1,3,5-6,8-10,12-13H,2,4,7,11,14H2,(H,21,24)
• InChIKey: RULVVZZMSGYUGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(pyridin-2-yl)butyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[4-(pyridin-2-yl)butyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-(4-pyridin-2-ylbutyl)-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

理论计算性质

JChem

• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.930045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1019237
• LogD (pH = 7.4): 2.4280877
• Log P: 2.4346056
• 摩尔折射率: 102.4754 cm^3
• 极化性: 38.749725 Å^3

Provided by Chembridge

• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.18