2-amino-4-{[1-(pyrazin-2-yl)propan-2-yl]amino}quinazoline-6-carboxylic acid

• ChemBase ID: 627878
• Molecular Formular: C16H16N6O2
• Molecular Mass: 324.33724
• Monoisotopic Mass: 324.13347378
• SMILES: c1(nc(nc2c1cc(C(=O)O)cc2)N)NC(Cc1nccnc1)C
• Canonical SMILES: CC(Nc1nc(N)nc2c1cc(cc2)C(=O)O)Cc1cnccn1
• InChI: InChI=1S/C16H16N6O2/c1-9(6-11-8-18-4-5-19-11)20-14-12-7-10(15(23)24)2-3-13(12)21-16(17)22-14/h2-5,7-9H,6H2,1H3,(H,23,24)(H3,17,20,21,22)
• InChIKey: YPXFXZYTVHGAPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-{[1-(pyrazin-2-yl)propan-2-yl]amino}quinazoline-6-carboxylic acid
• IUPAC Traditional name: 2-amino-4-{[1-(pyrazin-2-yl)propan-2-yl]amino}quinazoline-6-carboxylic acid
• Synonyms: 2-amino-4-[(1-methyl-2-pyrazin-2-ylethyl)amino]quinazoline-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1036906
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -1.037179
• LogD (pH = 7.4): -1.5459574
• Log P: -1.0257865
• Molar Refractivity: 90.1052 cm^3
• Polarizability: 33.901917 Å^3
• Polar Surface Area: 126.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.93
• LOG S: -3.21
• Polar Surface Area: 126.91 Å^2
• Rotatable Bonds: 5