N-methyl-N-(pyridin-3-ylmethyl)-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 583276
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: c1(C(=O)N(Cc2cnccc2)C)oc(cc1)CSc1ncccn1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CSc1ncccn1)Cc1cccnc1
• InChI: InChI=1S/C17H16N4O2S/c1-21(11-13-4-2-7-18-10-13)16(22)15-6-5-14(23-15)12-24-17-19-8-3-9-20-17/h2-10H,11-12H2,1H3
• InChIKey: YIKJHKUTLLINFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(pyridin-3-ylmethyl)-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-methyl-N-(pyridin-3-ylmethyl)-5-[(pyrimidin-2-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-methyl-N-(pyridin-3-ylmethyl)-5-[(pyrimidin-2-ylthio)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5342246
• LogD (pH = 7.4): 1.6055567
• Log P: 1.6065671
• 摩尔折射率: 93.8389 cm^3
• 极化性: 35.14615 Å^3
• 极化表面积: 72.12 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: 0
• Log P: 0.79
• LOG S: -1.06
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 6