5,8-dimethoxy-4-methyl-2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]quinoline

• ChemBase编号: 623329
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1c(N2Cc3c(nc(nc3)CC(C)C)C2)cc(c2c1c(ccc2OC)OC)C
• Canonical SMILES: COc1ccc(c2c1nc(cc2C)N1Cc2c(C1)cnc(n2)CC(C)C)OC
• InChI: InChI=1S/C22H26N4O2/c1-13(2)8-19-23-10-15-11-26(12-16(15)24-19)20-9-14(3)21-17(27-4)6-7-18(28-5)22(21)25-20/h6-7,9-10,13H,8,11-12H2,1-5H3
• InChIKey: SEQKPPHCKNWURD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,8-dimethoxy-4-methyl-2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]quinoline
• IUPAC传统名: 5,8-dimethoxy-4-methyl-2-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]quinoline
• 别名: 2-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-5,8-dimethoxy-4-methylquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.4530373
• LogD (pH = 7.4): 4.6615853
• Log P: 4.6650357
• 摩尔折射率: 110.3992 cm^3
• 极化性: 42.926353 Å^3
• 极化表面积: 60.37 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: 2.3
• LOG S: -3.92
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 5