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

• ChemBase编号: 671562
• 分子式: C19H19N5O4
• 平均质量: 381.38526
• 单一同位素质量: 381.14370411
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)CCCn1c(=O)c2c(nc1)cccc2
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H19N5O4/c25-17(24-9-15-14(20-10-21-15)8-16(24)19(27)28)6-3-7-23-11-22-13-5-2-1-4-12(13)18(23)26/h1-2,4-5,10-11,16H,3,6-9H2,(H,20,21)(H,27,28)
• InChIKey: SJQHFDVSPKMKQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5595224
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6769559
• LogD (pH = 7.4): -2.8982537
• Log P: -1.604268
• 摩尔折射率: 101.1233 cm^3
• 极化性: 37.21387 Å^3
• 极化表面积: 118.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.31
• LOG S: -3.03
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 5