2-amino-4-{[4-(1H-pyrazol-1-yl)butan-2-yl]amino}quinazoline-6-carboxylic acid

• ChemBase ID: 518080
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: c1(nc(nc2c1cc(C(=O)O)cc2)N)NC(CCn1nccc1)C
• Canonical SMILES: CC(Nc1nc(N)nc2c1cc(cc2)C(=O)O)CCn1cccn1
• InChI: InChI=1S/C16H18N6O2/c1-10(5-8-22-7-2-6-18-22)19-14-12-9-11(15(23)24)3-4-13(12)20-16(17)21-14/h2-4,6-7,9-10H,5,8H2,1H3,(H,23,24)(H3,17,19,20,21)
• InChIKey: AYKJGLKIBOYMEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-{[4-(1H-pyrazol-1-yl)butan-2-yl]amino}quinazoline-6-carboxylic acid
• IUPAC Traditional name: 2-amino-4-{[4-(pyrazol-1-yl)butan-2-yl]amino}quinazoline-6-carboxylic acid
• Synonyms: 2-amino-4-{[1-methyl-3-(1H-pyrazol-1-yl)propyl]amino}quinazoline-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1327217
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.35543537
• LogD (pH = 7.4): -0.86227626
• Log P: -0.34436285
• Molar Refractivity: 103.487 cm^3
• Polarizability: 34.34088 Å^3
• Polar Surface Area: 118.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.79
• LOG S: -3.96
• Polar Surface Area: 118.95 Å^2
• Rotatable Bonds: 6