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

• ChemBase ID: 466018
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: c1(c2c(nc(n1)N)ccc(c2)C(=O)O)N(CCC1OCCCC1)C
• Canonical SMILES: Nc1nc(N(CCC2CCCCO2)C)c2c(n1)ccc(c2)C(=O)O
• InChI: InChI=1S/C17H22N4O3/c1-21(8-7-12-4-2-3-9-24-12)15-13-10-11(16(22)23)5-6-14(13)19-17(18)20-15/h5-6,10,12H,2-4,7-9H2,1H3,(H,22,23)(H2,18,19,20)
• InChIKey: VPIFVOMJQKHKFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-{methyl[2-(oxan-2-yl)ethyl]amino}quinazoline-6-carboxylic acid
• IUPAC Traditional name: 2-amino-4-{methyl[2-(oxan-2-yl)ethyl]amino}quinazoline-6-carboxylic acid
• Synonyms: 2-amino-4-{methyl[2-(tetrahydro-2H-pyran-2-yl)ethyl]amino}quinazoline-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0984066
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.49967176
• LogD (pH = 7.4): -0.05114953
• Log P: 0.5125544
• Molar Refractivity: 93.1663 cm^3
• Polarizability: 35.34487 Å^3
• Polar Surface Area: 101.57 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: 3.28
• LOG S: -4.41
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 5