2-amino-4-{methyl[2-(pyridin-2-yl)ethyl]amino}quinazoline-6-carboxylic acid

• ChemBase ID: 584629
• Molecular Formular: C17H17N5O2
• Molecular Mass: 323.34918
• Monoisotopic Mass: 323.13822481
• SMILES: c1(c2c(nc(n1)N)ccc(c2)C(=O)O)N(CCc1ncccc1)C
• Canonical SMILES: Nc1nc(N(CCc2ccccn2)C)c2c(n1)ccc(c2)C(=O)O
• InChI: InChI=1S/C17H17N5O2/c1-22(9-7-12-4-2-3-8-19-12)15-13-10-11(16(23)24)5-6-14(13)20-17(18)21-15/h2-6,8,10H,7,9H2,1H3,(H,23,24)(H2,18,20,21)
• InChIKey: ZUZOKNUGHKONIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0962641
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.18559141
• LogD (pH = 7.4): -0.12720917
• Log P: 0.3035096
• Molar Refractivity: 92.0781 cm^3
• Polarizability: 34.785885 Å^3
• Polar Surface Area: 105.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.67
• LOG S: -2.54
• Polar Surface Area: 105.23 Å^2
• Rotatable Bonds: 5