N-(pyridin-2-ylmethyl)-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 856365
• 分子式: C16H14N4O2S
• 平均质量: 326.37296
• 单一同位素质量: 326.08374671
• SMILES: c1(oc(cc1)CSc1ncccn1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1ccc(o1)CSc1ncccn1)NCc1ccccn1
• InChI: InChI=1S/C16H14N4O2S/c21-15(20-10-12-4-1-2-7-17-12)14-6-5-13(22-14)11-23-16-18-8-3-9-19-16/h1-9H,10-11H2,(H,20,21)
• InChIKey: RSBKJYMOSLSBPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.773422
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4463258
• LogD (pH = 7.4): 1.4641308
• Log P: 1.464363
• 摩尔折射率: 88.42 cm^3
• 极化性: 33.311047 Å^3
• 极化表面积: 80.91 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: 0.82
• LOG S: -0.98
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6