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

• ChemBase编号: 774804
• 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(cc1)C)CC)C(=O)N1Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1ccc(n(c1=O)CC)C
• InChI: InChI=1S/C17H20N4O2/c1-4-15-18-8-12-9-20(10-14(12)19-15)16(22)13-7-6-11(3)21(5-2)17(13)23/h6-8H,4-5,9-10H2,1-3H3
• InChIKey: GSTNOTNHILETBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-3-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-6-methylpyridin-2-one
• 别名: 1-ethyl-3-[(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0325572
• LogD (pH = 7.4): 1.0326362
• Log P: 1.0326372
• 摩尔折射率: 89.7602 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.24
• LOG S: -2.58
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3