1-methyl-8-(phenylamino)-1H,4H,5H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid

• ChemBase ID: 5973
• Molecular Formular: C17H15N5O2
• Molecular Mass: 321.3333
• Monoisotopic Mass: 321.12257475
• SMILES: c1nc(nc2c1CCc1c2n(nc1C(=O)O)C)Nc1ccccc1
• Canonical SMILES: Cn1nc(c2c1c1nc(ncc1CC2)Nc1ccccc1)C(=O)O
• InChI: InChI=1S/C17H15N5O2/c1-22-15-12(14(21-22)16(23)24)8-7-10-9-18-17(20-13(10)15)19-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H,23,24)(H,18,19,20)
• InChIKey: ZOBRPBVIEUWYJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-8-(phenylamino)-1H,4H,5H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid
• IUPAC Traditional name: 1-methyl-8-(phenylamino)-4H,5H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid
• Synonyms: 1-methyl-8-(phenylamino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid

Database IDs

• PubChem SID: 99444826; 160969398
• PubChem CID: 44129603

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1878989
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.81960154
• LogD (pH = 7.4): -0.29992902
• Log P: 2.8520591
• Molar Refractivity: 99.864 cm^3
• Polarizability: 33.92726 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.62
• LOG S: -3.12
• Solubility (Water): 2.44e-01 g/l

DETAILS

DrugBank - DB08355

Drug information: experimental