1-(2-{2-[(4-methoxyphenyl)methyl]-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 743518
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: N1(C(=O)Cn2c(=O)cccc2)Cc2c(nc(nc2)Cc2ccc(cc2)OC)C1
• Canonical SMILES: COc1ccc(cc1)Cc1ncc2c(n1)CN(C2)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C21H20N4O3/c1-28-17-7-5-15(6-8-17)10-19-22-11-16-12-25(13-18(16)23-19)21(27)14-24-9-3-2-4-20(24)26/h2-9,11H,10,12-14H2,1H3
• InChIKey: DHTCXRFNRXHDOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.184242
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4939779
• LogD (pH = 7.4): 1.4939936
• Log P: 1.4939938
• 摩尔折射率: 105.761 cm^3
• 极化性: 39.467396 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 0.41
• LOG S: -2.29
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 5