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

• ChemBase编号: 826533
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)N1Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1cc(C)c(n(c1=O)C)C
• InChI: InChI=1S/C17H20N4O2/c1-5-15-18-7-12-8-21(9-14(12)19-15)17(23)13-6-10(2)11(3)20(4)16(13)22/h6-7H,5,8-9H2,1-4H3
• InChIKey: ADXPBXUIXPTOFZ-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}-1,5,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1,5,6-trimethylpyridin-2-one
• 别名: 3-[(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-1,5,6-trimethylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.91746056
• LogD (pH = 7.4): 0.91753966
• Log P: 0.91754067
• 摩尔折射率: 89.2936 cm^3
• 极化性: 32.885666 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: -0.19
• LOG S: -2.63
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 2