N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-5-[(methylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 521376
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: c1(C(=O)N(Cc2cnc(nc2)NC)C)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N(Cc1cnc(nc1)NC)C
• InChI: InChI=1S/C14H18N4O2S/c1-15-14-16-6-10(7-17-14)8-18(2)13(19)12-5-4-11(20-12)9-21-3/h4-7H,8-9H2,1-3H3,(H,15,16,17)
• InChIKey: KYWAYFILRFHFMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-5-[(methylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 16.555763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.917475
• LogD (pH = 7.4): 0.91911334
• Log P: 0.9191343
• 摩尔折射率: 86.2644 cm^3
• 极化性: 31.275707 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.32
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6