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

• ChemBase ID: 601622
• Molecular Formular: C17H15N5O4
• Molecular Mass: 353.3321
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC Traditional name: 5-[2-(4-oxoquinazolin-3-yl)acetyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• Synonyms: 5-[(4-oxoquinazolin-3(4H)-yl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4906757
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9184234
• LogD (pH = 7.4): -3.1650062
• Log P: -1.8406913
• Molar Refractivity: 91.8191 cm^3
• Polarizability: 33.560482 Å^3
• Polar Surface Area: 118.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.8
• LOG S: -2.4
• Polar Surface Area: 121.18 Å^2
• Rotatable Bonds: 3