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

• ChemBase ID: 529597
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c1(c(nn(c1C)CC)C)C(Nc1nc(nc2c1cc(C(=O)O)cc2)N)C
• Canonical SMILES: CCn1nc(c(c1C)C(Nc1nc(N)nc2c1cc(cc2)C(=O)O)C)C
• InChI: InChI=1S/C18H22N6O2/c1-5-24-11(4)15(10(3)23-24)9(2)20-16-13-8-12(17(25)26)6-7-14(13)21-18(19)22-16/h6-9H,5H2,1-4H3,(H,25,26)(H3,19,20,21,22)
• InChIKey: VMPUXXPCXQLKHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8153596
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.19428149
• LogD (pH = 7.4): -0.33430788
• Log P: 0.20243604
• Molar Refractivity: 113.635 cm^3
• Polarizability: 37.856525 Å^3
• Polar Surface Area: 118.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.82
• LOG S: -4.19
• Polar Surface Area: 118.95 Å^2
• Rotatable Bonds: 5