1,6-dimethyl-3-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 529709
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1ccc(n(c1=O)C)C)C
• InChI: InChI=1S/C18H22N4O2/c1-11(2)7-16-19-8-13-9-22(10-15(13)20-16)18(24)14-6-5-12(3)21(4)17(14)23/h5-6,8,11H,7,9-10H2,1-4H3
• InChIKey: FNWWMMWAJZCSLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-3-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1,6-dimethyl-3-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridin-2-one
• 别名: 3-[(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-1,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4109553
• LogD (pH = 7.4): 1.4110223
• Log P: 1.4110231
• 摩尔折射率: 94.1612 cm^3
• 极化性: 34.72297 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.1
• LOG S: -2.98
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3