5-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 601622
• 分子式: C17H15N5O4
• 平均质量: 353.3321
• 单一同位素质量: 353.11240399
• SMILES: C1(N(C(=O)Cn2c(=O)c3c(nc2)cccc3)CCc2c1nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C17H15N5O4/c23-13(7-21-9-20-11-4-2-1-3-10(11)16(21)24)22-6-5-12-14(19-8-18-12)15(22)17(25)26/h1-4,8-9,15H,5-7H2,(H,18,19)(H,25,26)
• InChIKey: KMZHAXYKZPMHDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[2-(4-oxoquinazolin-3-yl)acetyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[(4-oxoquinazolin-3(4H)-yl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.4906757
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9184234
• LogD (pH = 7.4): -3.1650062
• Log P: -1.8406913
• 摩尔折射率: 91.8191 cm^3
• 极化性: 33.560482 Å^3
• 极化表面积: 118.96 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: 2
• Log P: -0.8
• LOG S: -2.4
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 3