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

• ChemBase编号: 623080
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1Cc2nc([nH]c2CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1ccccc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H17N5O3/c23-14-8-18-17(25)22(14)10-15(24)21-7-6-12-13(9-21)20-16(19-12)11-4-2-1-3-5-11/h1-5H,6-10H2,(H,18,25)(H,19,20)
• InChIKey: LQJFYKNLMHYLTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxo-2-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethyl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(2-oxo-2-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethyl)imidazolidine-2,4-dione
• 别名: 3-[2-oxo-2-(2-phenyl-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: 11.55024
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9004303
• LogD (pH = 7.4): -0.66875345
• Log P: -0.66471815
• 摩尔折射率: 99.0873 cm^3
• 极化性: 34.343384 Å^3
• 极化表面积: 98.4 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: 2
• Log P: -0.03
• LOG S: -2.96
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 3