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

• ChemBase ID: 680397
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: c1(c2c(nc(n1)N)ccc(c2)C(=O)O)N(CCCc1cn(nc1)C)C
• Canonical SMILES: Nc1nc(N(CCCc2cnn(c2)C)C)c2c(n1)ccc(c2)C(=O)O
• InChI: InChI=1S/C17H20N6O2/c1-22(7-3-4-11-9-19-23(2)10-11)15-13-8-12(16(24)25)5-6-14(13)20-17(18)21-15/h5-6,8-10H,3-4,7H2,1-2H3,(H,24,25)(H2,18,20,21)
• InChIKey: AUVAONQLOVJURY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1285815
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.4619774
• LogD (pH = 7.4): -0.08823267
• Log P: 0.4745753
• Molar Refractivity: 108.3172 cm^3
• Polarizability: 36.101826 Å^3
• Polar Surface Area: 110.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.43
• LOG S: -3.75
• Polar Surface Area: 110.16 Å^2
• Rotatable Bonds: 6