5-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methylbenzene-1,3-diol

• ChemBase编号: 583645
• 分子式: C22H21N3O4
• 平均质量: 391.41984
• 单一同位素质量: 391.15320617
• SMILES: N1(C(=O)c2cc(c(c(c2)O)C)O)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)c1cc(O)c(c(c1)O)C
• InChI: InChI=1S/C22H21N3O4/c1-13-19(26)8-15(9-20(13)27)22(28)25-11-16-10-23-21(24-18(16)12-25)7-14-3-5-17(29-2)6-4-14/h3-6,8-10,26-27H,7,11-12H2,1-2H3
• InChIKey: FQECNPHVZKFQTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methylbenzene-1,3-diol
• IUPAC传统名: 5-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methylbenzene-1,3-diol
• 别名: 5-{[2-(4-methoxybenzyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]carbonyl}-2-methylbenzene-1,3-diol

理论计算性质

JChem

• Acid pKa: 8.991608
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.996892
• LogD (pH = 7.4): 2.9860997
• Log P: 2.9970472
• 摩尔折射率: 109.0516 cm^3
• 极化性: 40.77718 Å^3
• 极化表面积: 95.78 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: 6
• 质子供体: 2
• Log P: 1.02
• LOG S: -2.35
• 极化表面积: 95.78 Å^2
• 可自由旋转的化学键: 4