2-(1,3-benzoxazol-2-ylsulfanyl)-1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}butan-1-one

• ChemBase编号: 382933
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: N1(C(=O)C(Sc2nc3c(o2)cccc3)CC)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)C(Sc1nc2c(o1)cccc2)CC
• InChI: InChI=1S/C19H20N4O2S/c1-3-16(26-19-22-13-7-5-6-8-15(13)25-19)18(24)23-10-12-9-20-17(4-2)21-14(12)11-23/h5-9,16H,3-4,10-11H2,1-2H3
• InChIKey: KRUIUCGKPMQBSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-benzoxazol-2-ylsulfanyl)-1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}butan-1-one
• IUPAC传统名: 2-(1,3-benzoxazol-2-ylsulfanyl)-1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}butan-1-one
• 别名: 6-[2-(1,3-benzoxazol-2-ylthio)butanoyl]-2-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.471237
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5510643
• LogD (pH = 7.4): 3.5511432
• Log P: 3.5511441
• 摩尔折射率: 100.3816 cm^3
• 极化性: 39.841686 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.57
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5