4-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methylphenol

• ChemBase编号: 613909
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: N1(C(=O)c2cc(c(cc2)O)C)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C22H21N3O3/c1-14-9-16(5-8-20(14)26)22(27)25-12-17-11-23-21(24-19(17)13-25)10-15-3-6-18(28-2)7-4-15/h3-9,11,26H,10,12-13H2,1-2H3
• InChIKey: FKDOVTSHTZJQAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methylphenol
• IUPAC传统名: 4-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methylphenol
• 别名: 4-{[2-(4-methoxybenzyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]carbonyl}-2-methylphenol

理论计算性质

JChem

• Acid pKa: 8.820131
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2762752
• LogD (pH = 7.4): 3.260365
• Log P: 3.2764978
• 摩尔折射率: 107.0707 cm^3
• 极化性: 40.15552 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.5
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4