2-amino-4-(3-propoxypiperidin-1-yl)quinazoline-6-carboxylic acid

• ChemBase ID: 483433
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: c1(c2c(nc(n1)N)ccc(c2)C(=O)O)N1CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)c1nc(N)nc2c1cc(cc2)C(=O)O
• InChI: InChI=1S/C17H22N4O3/c1-2-8-24-12-4-3-7-21(10-12)15-13-9-11(16(22)23)5-6-14(13)19-17(18)20-15/h5-6,9,12H,2-4,7-8,10H2,1H3,(H,22,23)(H2,18,19,20)
• InChIKey: GOHMVLUHPOVTJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(3-propoxypiperidin-1-yl)quinazoline-6-carboxylic acid
• IUPAC Traditional name: 2-amino-4-(3-propoxypiperidin-1-yl)quinazoline-6-carboxylic acid
• Synonyms: 2-amino-4-(3-propoxypiperidin-1-yl)quinazoline-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0980656
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.8758043
• LogD (pH = 7.4): 0.29300106
• Log P: 0.8899289
• Molar Refractivity: 92.9725 cm^3
• Polarizability: 35.344807 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: 3.48
• LOG S: -4.58
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 5