N-({5-fluoro-7-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(3-methyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 603019
• 分子式: C20H20FN5O2S
• 平均质量: 413.4685032
• 单一同位素质量: 413.13217413
• SMILES: c12c(c3nc(ncc3)SC)cc(cc1CC(O2)CNC(=O)Cn1nc(cc1)C)F
• Canonical SMILES: CSc1nccc(n1)c1cc(F)cc2c1OC(C2)CNC(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C20H20FN5O2S/c1-12-4-6-26(25-12)11-18(27)23-10-15-8-13-7-14(21)9-16(19(13)28-15)17-3-5-22-20(24-17)29-2/h3-7,9,15H,8,10-11H2,1-2H3,(H,23,27)
• InChIKey: JFLNIOYAECCJDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-fluoro-7-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(3-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-({5-fluoro-7-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(3-methylpyrazol-1-yl)acetamide
• 别名: N-({5-fluoro-7-[2-(methylthio)-4-pyrimidinyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(3-methyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.981619
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7291882
• LogD (pH = 7.4): 2.730156
• Log P: 2.7301683
• 摩尔折射率: 120.2382 cm^3
• 极化性: 42.60769 Å^3
• 极化表面积: 81.93 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: 1
• Log P: 3.06
• LOG S: -5.59
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5