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

• ChemBase编号: 728445
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: N1(C(=O)Cn2c(=O)cccc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)Cn1ccccc1=O)C
• InChI: InChI=1S/C17H20N4O2/c1-12(2)7-15-18-8-13-9-21(10-14(13)19-15)17(23)11-20-6-4-3-5-16(20)22/h3-6,8,12H,7,9-11H2,1-2H3
• InChIKey: NEWSEYVJZKGZHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-oxoethyl}pyridin-2-one
• 别名: 1-[2-(2-isobutyl-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2610327
• LogD (pH = 7.4): 1.2610997
• Log P: 1.2611005
• 摩尔折射率: 88.3524 cm^3
• 极化性: 32.885498 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 0.13
• LOG S: -2.9
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4