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

• ChemBase编号: 732794
• 分子式: C16H19N7O3
• 平均质量: 357.36716
• 单一同位素质量: 357.1549375
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)N1Cc2nc([nH]c2CC1)c1c[nH]nc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1cn[nH]c1)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C16H19N7O3/c1-16(2)14(25)23(15(26)21-16)8-12(24)22-4-3-10-11(7-22)20-13(19-10)9-5-17-18-6-9/h5-6H,3-4,7-8H2,1-2H3,(H,17,18)(H,19,20)(H,21,26)
• InChIKey: PNJPEGXGWKSRDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-3-{2-oxo-2-[2-(1H-pyrazol-4-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-(1H-pyrazol-4-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-(1H-pyrazol-4-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: 10.954352
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.4686975
• LogD (pH = 7.4): -1.3606976
• Log P: -1.359004
• 摩尔折射率: 101.9819 cm^3
• 极化性: 34.908222 Å^3
• 极化表面积: 127.08 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: 3
• Log P: -0.48
• LOG S: -2.71
• 极化表面积: 127.08 Å^2
• 可自由旋转的化学键: 3