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

• ChemBase编号: 379658
• 分子式: C24H22N4O2
• 平均质量: 398.45708
• 单一同位素质量: 398.17427596
• SMILES: N1(c2nc3c(cc(c(c3)OC)OC)c(c2)C)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: COc1cc2c(C)cc(nc2cc1OC)N1Cc2c(C1)cnc(n2)c1ccccc1
• InChI: InChI=1S/C24H22N4O2/c1-15-9-23(26-19-11-22(30-3)21(29-2)10-18(15)19)28-13-17-12-25-24(27-20(17)14-28)16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3
• InChIKey: MUMXMHXCNZVBGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7118783
• LogD (pH = 7.4): 4.972663
• Log P: 5.131235
• 摩尔折射率: 127.4094 cm^3
• 极化性: 45.931583 Å^3
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.3
• LOG S: -4.92
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 4