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

• ChemBase编号: 529500
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1c(ncc2c1CN(C2)Cc1nc2c(c(c1)O)cc(cc2)C)C(C)(C)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C21H24N4O/c1-13-5-6-17-16(7-13)19(26)8-15(23-17)11-25-10-14-9-22-20(21(2,3)4)24-18(14)12-25/h5-9H,10-12H2,1-4H3,(H,23,26)
• InChIKey: AUVSXSYRMZEQSY-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}methyl)-6-methylquinolin-4-ol
• IUPAC传统名: 2-({2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}methyl)-6-methylquinolin-4-ol
• 别名: 2-[(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)methyl]-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.241844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.420294
• LogD (pH = 7.4): 4.437624
• Log P: 4.4384713
• 摩尔折射率: 102.658 cm^3
• 极化性: 40.745533 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: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.88
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 3