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

• ChemBase编号: 776569
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: N1(c2nc3c(cc2CO)cccc3)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: OCc1cc2ccccc2nc1N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C20H22N4O/c1-20(2,3)19-21-9-15-10-24(11-17(15)23-19)18-14(12-25)8-13-6-4-5-7-16(13)22-18/h4-9,25H,10-12H2,1-3H3
• InChIKey: OQWCONLBEUCLAD-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}quinolin-3-yl)methanol
• IUPAC传统名: (2-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}quinolin-3-yl)methanol
• 别名: [2-(2-tert-butyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)quinolin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.645069
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.987587
• LogD (pH = 7.4): 4.191615
• Log P: 4.194971
• 摩尔折射率: 99.1734 cm^3
• 极化性: 38.590378 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: 0.28
• LOG S: -1.88
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 3