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

• ChemBase编号: 681899
• 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(c(c1)C)CC)C)C(=O)N1Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1cc(C)c(n(c1=O)C)CC
• InChI: InChI=1S/C18H22N4O2/c1-5-15-11(3)7-13(17(23)21(15)4)18(24)22-9-12-8-19-16(6-2)20-14(12)10-22/h7-8H,5-6,9-10H2,1-4H3
• InChIKey: XUPDYMNXQJBXHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4106697
• LogD (pH = 7.4): 1.4107487
• Log P: 1.4107497
• 摩尔折射率: 93.8176 cm^3
• 极化性: 34.723137 Å^3

Provided by Chembridge

• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 0.35
• LOG S: -3.19