N-({7-chloro-5-[2-(methylsulfanyl)pyrimidin-4-yl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-2-(pyridin-4-ylsulfanyl)acetamide

• ChemBase编号: 418249
• 分子式: C21H19ClN4O2S2
• 平均质量: 458.98416
• 单一同位素质量: 458.06379555
• SMILES: c12c(cc(c3nc(ncc3)SC)cc2Cl)CC(O1)CNC(=O)CSc1ccncc1
• Canonical SMILES: CSc1nccc(n1)c1cc2CC(Oc2c(c1)Cl)CNC(=O)CSc1ccncc1
• InChI: InChI=1S/C21H19ClN4O2S2/c1-29-21-24-7-4-18(26-21)13-8-14-9-15(28-20(14)17(22)10-13)11-25-19(27)12-30-16-2-5-23-6-3-16/h2-8,10,15H,9,11-12H2,1H3,(H,25,27)
• InChIKey: HGXARRZWEHRMTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.023936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.629162
• LogD (pH = 7.4): 3.7299979
• Log P: 3.7314918
• 摩尔折射率: 122.0813 cm^3
• 极化性: 48.39386 Å^3
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.94
• LOG S: -6.55
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 6