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

• ChemBase编号: 768198
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: n1c(ncc2c1CN(C2)Cc1nc2c(c(c1)O)cc(cc2)F)C(C)(C)C
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C20H21FN4O/c1-20(2,3)19-22-8-12-9-25(11-17(12)24-19)10-14-7-18(26)15-6-13(21)4-5-16(15)23-14/h4-8H,9-11H2,1-3H3,(H,23,26)
• InChIKey: LFVFICNRBWCYSD-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-fluoroquinolin-4-ol
• IUPAC传统名: 2-({2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}methyl)-6-fluoroquinolin-4-ol
• 别名: 2-[(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)methyl]-6-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.94022
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0725904
• LogD (pH = 7.4): 4.0842457
• Log P: 4.0856347
• 摩尔折射率: 97.8332 cm^3
• 极化性: 38.598503 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: 2.14
• LOG S: -2.59
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 3