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

• ChemBase编号: 793326
• 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(cc2)OC)O)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)c1ccc(c(c1)O)OC
• InChI: InChI=1S/C22H21N3O4/c1-28-17-6-3-14(4-7-17)9-21-23-11-16-12-25(13-18(16)24-21)22(27)15-5-8-20(29-2)19(26)10-15/h3-8,10-11,26H,9,12-13H2,1-2H3
• InChIKey: SYNNGVWMRYJMTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.265416
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5805168
• LogD (pH = 7.4): 2.5747526
• Log P: 2.5806067
• 摩尔折射率: 108.4927 cm^3
• 极化性: 40.922253 Å^3
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.21
• LOG S: -3.09
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5