2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}quinoline

• ChemBase编号: 436552
• 分子式: C17H16N4
• 平均质量: 276.33574
• 单一同位素质量: 276.13749653
• SMILES: N1(c2nc3c(cc2)cccc3)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C17H16N4/c1-2-16-18-9-13-10-21(11-15(13)19-16)17-8-7-12-5-3-4-6-14(12)20-17/h3-9H,2,10-11H2,1H3
• InChIKey: VNFVOPMERGHRGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}quinoline
• IUPAC传统名: 2-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}quinoline
• 别名: 2-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4434385
• LogD (pH = 7.4): 3.821351
• Log P: 3.829227
• 摩尔折射率: 83.282 cm^3
• 极化性: 32.47267 Å^3
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.76
• LOG S: -1.86
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 2