2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5,8-dimethoxy-4-methylquinoline

• ChemBase编号: 824133
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1c(N2Cc3c(nc(nc3)C(C)(C)C)C2)cc(c2c1c(ccc2OC)OC)C
• Canonical SMILES: COc1ccc(c2c1nc(cc2C)N1Cc2c(C1)cnc(n2)C(C)(C)C)OC
• InChI: InChI=1S/C22H26N4O2/c1-13-9-18(25-20-17(28-6)8-7-16(27-5)19(13)20)26-11-14-10-23-21(22(2,3)4)24-15(14)12-26/h7-10H,11-12H2,1-6H3
• InChIKey: QLGBHYHAWJYEBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5,8-dimethoxy-4-methylquinoline
• IUPAC传统名: 2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5,8-dimethoxy-4-methylquinoline
• 别名: 2-(2-tert-butyl-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): 4.8514743
• LogD (pH = 7.4): 5.0599914
• Log P: 5.0634413
• 摩尔折射率: 110.3251 cm^3
• 极化性: 42.925674 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: 2.12
• LOG S: -3.77
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 4