1,3-dimethyl-5-{2-oxo-2-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 830419
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1Cc2nc([nH]c2CC1)c1cnccc1)C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1cccnc1)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C18H20N6O3/c1-22-14(17(26)23(2)18(22)27)8-15(25)24-7-5-12-13(10-24)21-16(20-12)11-4-3-6-19-9-11/h3-4,6,9,14H,5,7-8,10H2,1-2H3,(H,20,21)
• InChIKey: OASQARWRXKVVQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-{2-oxo-2-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethyl}imidazolidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-5-{2-oxo-2-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethyl}imidazolidine-2,4-dione
• 别名: 1,3-dimethyl-5-[2-oxo-2-(2-pyridin-3-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.449094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3787682
• LogD (pH = 7.4): -1.2123718
• Log P: -1.2097455
• 摩尔折射率: 106.2718 cm^3
• 极化性: 37.14773 Å^3
• 极化表面积: 102.5 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: 5
• 质子供体: 1
• Log P: -1.34
• LOG S: -2.05
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 3