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

• ChemBase编号: 706250
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: c12OC(Cc2cccc1c1cncnc1)CNC(=O)CSc1ncccn1
• Canonical SMILES: O=C(CSc1ncccn1)NCC1Cc2c(O1)c(ccc2)c1cncnc1
• InChI: InChI=1S/C19H17N5O2S/c25-17(11-27-19-22-5-2-6-23-19)24-10-15-7-13-3-1-4-16(18(13)26-15)14-8-20-12-21-9-14/h1-6,8-9,12,15H,7,10-11H2,(H,24,25)
• InChIKey: LVOBBOFLAMOBAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.572345
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4074602
• LogD (pH = 7.4): 1.4075406
• Log P: 1.4075416
• 摩尔折射率: 103.7108 cm^3
• 极化性: 40.735973 Å^3
• 极化表面积: 89.89 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: 1.26
• LOG S: -4.39
• 极化表面积: 89.89 Å^2
• 可自由旋转的化学键: 6