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

• ChemBase编号: 376870
• 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)c1nccnc1
• Canonical SMILES: O=C(CSc1ncccn1)NCC1Oc2c(C1)cc(cc2)c1nccnc1
• InChI: InChI=1S/C19H17N5O2S/c25-18(12-27-19-22-4-1-5-23-19)24-10-15-9-14-8-13(2-3-17(14)26-15)16-11-20-6-7-21-16/h1-8,11,15H,9-10,12H2,(H,24,25)
• InChIKey: KQSPDXKJXWXNHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.479637
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2814869
• LogD (pH = 7.4): 1.2815566
• Log P: 1.2815576
• 摩尔折射率: 102.3607 cm^3
• 极化性: 40.727642 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: 1.47
• LOG S: -4.39
• 极化表面积: 89.89 Å^2
• 可自由旋转的化学键: 6