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

• ChemBase编号: 407506
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(Cc2c(nc(nc2)CC)C1)C(=O)CCCc1cc(c(cc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)N1Cc2c(C1)cnc(n2)CC
• InChI: InChI=1S/C21H27N3O2/c1-4-20-22-12-17-13-24(14-18(17)23-20)21(25)8-6-7-16-9-10-19(26-5-2)15(3)11-16/h9-12H,4-8,13-14H2,1-3H3
• InChIKey: PYXVFKUTLPOHSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6654718
• LogD (pH = 7.4): 3.6655502
• Log P: 3.6655512
• 摩尔折射率: 102.9968 cm^3
• 极化性: 39.383255 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.26
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 7