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

• ChemBase编号: 758931
• 分子式: C16H15N5O2S
• 平均质量: 341.3876
• 单一同位素质量: 341.09464575
• SMILES: c1(C(=O)N(Cc2nccnc2)C)oc(cc1)CSc1ncccn1
• Canonical SMILES: O=C(c1ccc(o1)CSc1ncccn1)N(Cc1nccnc1)C
• InChI: InChI=1S/C16H15N5O2S/c1-21(10-12-9-17-7-8-18-12)15(22)14-4-3-13(23-14)11-24-16-19-5-2-6-20-16/h2-9H,10-11H2,1H3
• InChIKey: LQMGYTSZMAXKSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.47029492
• LogD (pH = 7.4): 0.47036576
• Log P: 0.47036666
• 摩尔折射率: 91.1598 cm^3
• 极化性: 34.27827 Å^3
• 极化表面积: 85.01 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: 6
• 质子供体: 0
• Log P: -0.17
• LOG S: -2.86
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 6