5-(2-amino-4-phenylpyrimidine-5-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 864861
• 分子式: C18H16N6O3
• 平均质量: 364.35804
• 单一同位素质量: 364.1283884
• SMILES: N1(C(=O)c2c(nc(nc2)N)c2ccccc2)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1cnc(nc1c1ccccc1)N
• InChI: InChI=1S/C18H16N6O3/c19-18-20-7-11(15(23-18)10-4-2-1-3-5-10)16(25)24-8-13-12(21-9-22-13)6-14(24)17(26)27/h1-5,7,9,14H,6,8H2,(H,21,22)(H,26,27)(H2,19,20,23)
• InChIKey: OQWZVLWBRCCUDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-amino-4-phenylpyrimidine-5-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-(2-amino-4-phenylpyrimidine-5-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(2-amino-4-phenylpyrimidin-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5564597
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.0413064
• LogD (pH = 7.4): -2.2620208
• Log P: -0.9696349
• 摩尔折射率: 97.1773 cm^3
• 极化性: 37.04887 Å^3
• 极化表面积: 138.09 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: 6
• 质子供体: 3
• Log P: -0.89
• LOG S: -2.41
• 极化表面积: 138.09 Å^2
• 可自由旋转的化学键: 3