2-amino-4-{[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]amino}quinazoline-6-carboxylic acid

• ChemBase ID: 856955
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: c1(nc(nc2c1cc(C(=O)O)cc2)N)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Nc1nc(N)nc2c1cc(cc2)C(=O)O)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C16H18N6O2/c1-8(5-11-6-9(2)21-22-11)18-14-12-7-10(15(23)24)3-4-13(12)19-16(17)20-14/h3-4,6-8H,5H2,1-2H3,(H,21,22)(H,23,24)(H3,17,18,19,20)
• InChIKey: AUFNCDJXRNWOTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-{[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]amino}quinazoline-6-carboxylic acid
• IUPAC Traditional name: 2-amino-4-{[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]amino}quinazoline-6-carboxylic acid
• Synonyms: 2-amino-4-{[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]amino}quinazoline-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.912809
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.50794405
• LogD (pH = 7.4): -1.0135459
• Log P: -0.50332576
• Molar Refractivity: 93.2636 cm^3
• Polarizability: 34.262733 Å^3
• Polar Surface Area: 129.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 2.52
• LOG S: -3.73
• Polar Surface Area: 129.81 Å^2
• Rotatable Bonds: 5