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

• ChemBase编号: 373806
• 分子式: C18H16N6O3
• 平均质量: 364.35804
• 单一同位素质量: 364.1283884
• SMILES: N1(C(=O)c2cnc(nc2)Nc2ccccc2)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C18H16N6O3/c25-16(24-9-14-13(21-10-22-14)6-15(24)17(26)27)11-7-19-18(20-8-11)23-12-4-2-1-3-5-12/h1-5,7-8,10,15H,6,9H2,(H,21,22)(H,26,27)(H,19,20,23)
• InChIKey: FQUYBLZXFHGXDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(phenylamino)pyrimidine-5-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[2-(phenylamino)pyrimidine-5-carbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(2-anilinopyrimidin-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: 2.821882
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -0.81535584
• LogD (pH = 7.4): -2.0357904
• Log P: -0.6919552
• 摩尔折射率: 96.1989 cm^3
• 极化性: 35.73976 Å^3
• 极化表面积: 124.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.9
• LOG S: -2.4
• 极化表面积: 124.1 Å^2
• 可自由旋转的化学键: 4