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

• ChemBase编号: 861744
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: N1(C(=O)C2CC(=O)NC2)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)C1CNC(=O)C1
• InChI: InChI=1S/C19H20N4O3/c1-26-15-4-2-12(3-5-15)6-17-20-9-14-10-23(11-16(14)22-17)19(25)13-7-18(24)21-8-13/h2-5,9,13H,6-8,10-11H2,1H3,(H,21,24)
• InChIKey: QPMYUDRISXCTKQ-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}pyrrolidin-2-one
• IUPAC传统名: 4-{2-[(4-methoxyphenyl)methyl]-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}pyrrolidin-2-one
• 别名: 4-{[2-(4-methoxybenzyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]carbonyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.673037
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3598488
• LogD (pH = 7.4): 0.35986423
• Log P: 0.35986462
• 摩尔折射率: 95.0782 cm^3
• 极化性: 36.284607 Å^3
• 极化表面积: 84.42 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: -1.29
• LOG S: -1.98
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4