3-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 774514
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)N1Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1ccc(n(c1=O)C)C
• InChI: InChI=1S/C16H18N4O2/c1-4-14-17-7-11-8-20(9-13(11)18-14)16(22)12-6-5-10(2)19(3)15(12)21/h5-7H,4,8-9H2,1-3H3
• InChIKey: JGXUYLIRBNZNFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,6-dimethylpyridin-2-one
• 别名: 3-[(2-ethyl-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): 0.6827731
• LogD (pH = 7.4): 0.68285215
• Log P: 0.6828531
• 摩尔折射率: 85.0116 cm^3
• 极化性: 31.049162 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.78
• LOG S: -2.02
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 2