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

• ChemBase ID: 564813
• Molecular Formular: C15H16N6O2
• Molecular Mass: 312.32654
• Monoisotopic Mass: 312.13347378
• SMILES: c1(c2c(nc(n1)N)ccc(c2)C(=O)O)N(CCc1c[nH]nc1)C
• Canonical SMILES: Nc1nc(N(CCc2c[nH]nc2)C)c2c(n1)ccc(c2)C(=O)O
• InChI: InChI=1S/C15H16N6O2/c1-21(5-4-9-7-17-18-8-9)13-11-6-10(14(22)23)2-3-12(11)19-15(16)20-13/h2-3,6-8H,4-5H2,1H3,(H,17,18)(H,22,23)(H2,16,19,20)
• InChIKey: VBICQUUZIYFAGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1380286
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.1062333
• LogD (pH = 7.4): -0.65823424
• Log P: -0.09365237
• Molar Refractivity: 88.5002 cm^3
• Polarizability: 32.505077 Å^3
• Polar Surface Area: 121.02 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: 2.03
• LOG S: -3.21
• Polar Surface Area: 121.02 Å^2
• Rotatable Bonds: 5