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

• ChemBase编号: 440380
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: N1(c2nc3c(cc2CO)cccc3)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)c1nc2ccccc2cc1CO
• InChI: InChI=1S/C18H18N4O/c1-2-17-19-8-14-9-22(10-16(14)20-17)18-13(11-23)7-12-5-3-4-6-15(12)21-18/h3-8,23H,2,9-11H2,1H3
• InChIKey: ZTNVRDOJDUXGSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}quinolin-3-yl)methanol
• IUPAC传统名: (2-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}quinolin-3-yl)methanol
• 别名: [2-(2-ethyl-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): 2.8609676
• LogD (pH = 7.4): 3.065039
• Log P: 3.0683954
• 摩尔折射率: 90.0979 cm^3
• 极化性: 34.901047 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: -0.42
• LOG S: -1.08
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 3