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

• ChemBase编号: 315286
• 分子式: C18H18N4
• 平均质量: 290.36232
• 单一同位素质量: 290.1531466
• SMILES: N1(c2nc3c(c(c2)C)cccc3)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)c1cc(C)c2c(n1)cccc2
• InChI: InChI=1S/C18H18N4/c1-3-17-19-9-13-10-22(11-16(13)20-17)18-8-12(2)14-6-4-5-7-15(14)21-18/h4-9H,3,10-11H2,1-2H3
• InChIKey: FINGJEVBXIVULI-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}-4-methylquinoline
• IUPAC传统名: 2-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-4-methylquinoline
• 别名: 2-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-4-methylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3323247
• LogD (pH = 7.4): 4.2780437
• Log P: 4.329034
• 摩尔折射率: 88.3232 cm^3
• 极化性: 34.236767 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: 1.22
• LOG S: -2.36
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 2