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

• ChemBase编号: 426965
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: N1(c2nc3c(c(c2)C)cccc3OC)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: COc1cccc2c1nc(cc2C)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C21H24N4O/c1-13-9-18(24-19-15(13)7-6-8-17(19)26-5)25-11-14-10-22-20(21(2,3)4)23-16(14)12-25/h6-10H,11-12H2,1-5H3
• InChIKey: QRUHLNVFLLANNF-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}-8-methoxy-4-methylquinoline
• IUPAC传统名: 2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-8-methoxy-4-methylquinoline
• 别名: 2-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-8-methoxy-4-methylquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.1949043
• LogD (pH = 7.4): 5.258648
• Log P: 5.2595253
• 摩尔折射率: 103.8619 cm^3
• 极化性: 40.422928 Å^3
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.17
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 3