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

• ChemBase编号: 577753
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: N1(C(=O)c2c(ccc(c2)C)O)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)c1cc(C)ccc1O
• InChI: InChI=1S/C22H21N3O3/c1-14-3-8-20(26)18(9-14)22(27)25-12-16-11-23-21(24-19(16)13-25)10-15-4-6-17(28-2)7-5-15/h3-9,11,26H,10,12-13H2,1-2H3
• InChIKey: FVLNJBNDPGJDKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.5223
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9260714
• LogD (pH = 7.4): 3.8950472
• Log P: 3.926498
• 摩尔折射率: 107.0707 cm^3
• 极化性: 40.156693 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: 1.71
• LOG S: -2.82
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 4