6-ethyl-1,5-dimethyl-3-{6-oxo-1H,2H,3H,4H,6H,10bH-pyrimido[2,1-a]isoindole-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 471432
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(C(=O)N2C3N(C(=O)c4c3cccc4)CCC2)c(=O)n(c(c(c1)C)CC)C
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N1CCCN2C1c1ccccc1C2=O
• InChI: InChI=1S/C21H23N3O3/c1-4-17-13(2)12-16(19(25)22(17)3)21(27)24-11-7-10-23-18(24)14-8-5-6-9-15(14)20(23)26/h5-6,8-9,12,18H,4,7,10-11H2,1-3H3
• InChIKey: ZEDHRXLCMITYKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-1,5-dimethyl-3-{6-oxo-1H,2H,3H,4H,6H,10bH-pyrimido[2,1-a]isoindole-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-ethyl-1,5-dimethyl-3-{6-oxo-2H,3H,4H,10bH-pyrimido[2,1-a]isoindole-1-carbonyl}pyridin-2-one
• 别名: 1-[(6-ethyl-1,5-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-1,3,4,10b-tetrahydropyrimido[2,1-a]isoindol-6(2H)-one

理论计算性质

JChem

• Acid pKa: 15.748437
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5013999
• LogD (pH = 7.4): 1.5014004
• Log P: 1.5014005
• 摩尔折射率: 104.4064 cm^3
• 极化性: 38.69414 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.54
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 2