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

• ChemBase编号: 381991
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: N1(c2nc3c(cc2CO)ccc(c3)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)c1nc2cc(C)ccc2cc1CO
• InChI: InChI=1S/C19H20N4O/c1-3-18-20-8-15-9-23(10-17(15)21-18)19-14(11-24)7-13-5-4-12(2)6-16(13)22-19/h4-8,24H,3,9-11H2,1-2H3
• InChIKey: ZCVMXFJFOAGINA-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}-7-methylquinolin-3-yl)methanol
• IUPAC传统名: (2-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-7-methylquinolin-3-yl)methanol
• 别名: [2-(2-ethyl-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): 3.171163
• LogD (pH = 7.4): 3.5599725
• Log P: 3.5682023
• 摩尔折射率: 95.1391 cm^3
• 极化性: 36.665398 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: 0.04
• LOG S: -1.57
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 3