N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 723069
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(oc(cc1)CSc1ncccn1)C(=O)NCCCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCCNC(=O)c1ccc(o1)CSc1ncccn1
• InChI: InChI=1S/C18H21N5O2S/c1-2-16-19-10-12-23(16)11-4-9-20-17(24)15-6-5-14(25-15)13-26-18-21-7-3-8-22-18/h3,5-8,10,12H,2,4,9,11,13H2,1H3,(H,20,24)
• InChIKey: WOIVKELLLNTXCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[3-(2-ethylimidazol-1-yl)propyl]-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.929237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.67203635
• LogD (pH = 7.4): 1.4685516
• Log P: 1.6665777
• 摩尔折射率: 102.36 cm^3
• 极化性: 38.32104 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.11
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 9