2-amino-4-{[(5-ethylpyridin-2-yl)methyl](methyl)amino}quinazoline-6-carboxylic acid

• ChemBase ID: 678129
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(c2c(nc(n1)N)ccc(c2)C(=O)O)N(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(c1nc(N)nc2c1cc(cc2)C(=O)O)C
• InChI: InChI=1S/C18H19N5O2/c1-3-11-4-6-13(20-9-11)10-23(2)16-14-8-12(17(24)25)5-7-15(14)21-18(19)22-16/h4-9H,3,10H2,1-2H3,(H,24,25)(H2,19,21,22)
• InChIKey: WDGSFZFZUBFHKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-{[(5-ethylpyridin-2-yl)methyl](methyl)amino}quinazoline-6-carboxylic acid
• IUPAC Traditional name: 2-amino-4-{[(5-ethylpyridin-2-yl)methyl](methyl)amino}quinazoline-6-carboxylic acid
• Synonyms: 2-amino-4-[[(5-ethylpyridin-2-yl)methyl](methyl)amino]quinazoline-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0830715
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.0840886
• LogD (pH = 7.4): 0.54378814
• Log P: 1.0777968
• Molar Refractivity: 97.0209 cm^3
• Polarizability: 36.623436 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: 3.37
• LOG S: -3.23
• Polar Surface Area: 105.23 Å^2
• Rotatable Bonds: 5