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

• ChemBase编号: 316007
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: c12c(OC(C2)CNC(=O)CSc2ncccn2)ccc(c1)c1cncnc1
• Canonical SMILES: O=C(CSc1ncccn1)NCC1Cc2c(O1)ccc(c2)c1cncnc1
• InChI: InChI=1S/C19H17N5O2S/c25-18(11-27-19-22-4-1-5-23-19)24-10-16-7-14-6-13(2-3-17(14)26-16)15-8-20-12-21-9-15/h1-6,8-9,12,16H,7,10-11H2,(H,24,25)
• InChIKey: JBQJXQIAPAXJKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.495434
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4074521
• LogD (pH = 7.4): 1.4075406
• Log P: 1.4075416
• 摩尔折射率: 103.7108 cm^3
• 极化性: 40.73017 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: -4.12
• 极化表面积: 89.89 Å^2
• 可自由旋转的化学键: 6