(2-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-7-methylquinolin-3-yl)methanol

• ChemBase编号: 781981
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: N1(c2nc3c(cc2CO)ccc(c3)C)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: OCc1cc2ccc(cc2nc1N1Cc2c(C1)cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C21H24N4O/c1-13-5-6-14-8-15(12-26)19(23-17(14)7-13)25-10-16-9-22-20(21(2,3)4)24-18(16)11-25/h5-9,26H,10-12H2,1-4H3
• InChIKey: HHBVLHLKTWATPT-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}-7-methylquinolin-3-yl)methanol
• IUPAC传统名: (2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-7-methylquinolin-3-yl)methanol
• 别名: [2-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-7-methylquinolin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.67418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.297782
• LogD (pH = 7.4): 4.6865487
• Log P: 4.694778
• 摩尔折射率: 104.2146 cm^3
• 极化性: 40.35483 Å^3
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.37
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 3