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

• ChemBase编号: 567475
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)Cn1c(=O)c(ccc1)OC)C)C
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C16H18N4O4/c1-10-17-12-8-20(7-11(12)15(22)18(10)2)14(21)9-19-6-4-5-13(24-3)16(19)23/h4-6H,7-9H2,1-3H3
• InChIKey: WICCDZGMSBZYCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-3-methoxy-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(2-{2,3-dimethyl-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-3-methoxypyridin-2-one
• 别名: 6-[(3-methoxy-2-oxopyridin-1(2H)-yl)acetyl]-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 16.17947
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7533798
• LogD (pH = 7.4): -1.7533779
• Log P: -1.7533778
• 摩尔折射率: 88.5792 cm^3
• 极化性: 32.42421 Å^3

Provided by Chembridge

• 极化表面积: 86.43 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: -0.27
• LOG S: -2.69