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

• ChemBase ID: 541215
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: n1(nc(cc1C)C)C(CNc1nc(nc2c1cc(C(=O)O)cc2)N)C
• Canonical SMILES: Cc1nn(c(c1)C)C(CNc1nc(N)nc2c1cc(cc2)C(=O)O)C
• InChI: InChI=1S/C17H20N6O2/c1-9-6-10(2)23(22-9)11(3)8-19-15-13-7-12(16(24)25)4-5-14(13)20-17(18)21-15/h4-7,11H,8H2,1-3H3,(H,24,25)(H3,18,19,20,21)
• InChIKey: XNOSVPBFQWYIKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8906431
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.08737037
• LogD (pH = 7.4): -0.5864406
• Log P: -0.082118504
• Molar Refractivity: 108.3628 cm^3
• Polarizability: 36.022064 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: 3.01
• LOG S: -4.25
• Polar Surface Area: 118.95 Å^2
• Rotatable Bonds: 5