5,5-dimethyl-3-{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: 686797
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)N1Cc2nc([nH]c2CC1)c1cnccc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1cccnc1)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C18H20N6O3/c1-18(2)16(26)24(17(27)22-18)10-14(25)23-7-5-12-13(9-23)21-15(20-12)11-4-3-6-19-8-11/h3-4,6,8H,5,7,9-10H2,1-2H3,(H,20,21)(H,22,27)
• InChIKey: AKLANOHVHLUNKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-3-{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: 5,5-dimethyl-3-{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: 5,5-dimethyl-3-[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: 11.159748
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.049879
• LogD (pH = 7.4): -0.88352317
• Log P: -0.88086045
• 摩尔折射率: 106.1376 cm^3
• 极化性: 37.14773 Å^3
• 极化表面积: 111.29 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: 2
• Log P: -0.07
• LOG S: -3.14
• 极化表面积: 111.29 Å^2
• 可自由旋转的化学键: 3