N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-5-[(methylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 378652
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: n1(c2c(CNC(=O)c3oc(cc3)CSC)cccn2)cncc1
• Canonical SMILES: CSCc1ccc(o1)C(=O)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C16H16N4O2S/c1-23-10-13-4-5-14(22-13)16(21)19-9-12-3-2-6-18-15(12)20-8-7-17-11-20/h2-8,11H,9-10H2,1H3,(H,19,21)
• InChIKey: DCWMPSHLEKLRTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-{[2-(1H-imidazol-1-yl)-3-pyridinyl]methyl}-5-[(methylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.833627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.156335
• LogD (pH = 7.4): 1.5834836
• Log P: 1.607354
• 摩尔折射率: 100.6686 cm^3
• 极化性: 33.747025 Å^3
• 极化表面积: 72.95 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: 1
• Log P: 1.07
• LOG S: -5.23
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5