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

• ChemBase ID: 482143
• Molecular Formular: C14H14N6O2
• Molecular Mass: 298.29996
• Monoisotopic Mass: 298.11782372
• SMILES: n1c(c2c(nc1N)ccc(c2)C(=O)O)NCc1n[nH]c(c1)C
• Canonical SMILES: Nc1nc(NCc2n[nH]c(c2)C)c2c(n1)ccc(c2)C(=O)O
• InChI: InChI=1S/C14H14N6O2/c1-7-4-9(20-19-7)6-16-12-10-5-8(13(21)22)2-3-11(10)17-14(15)18-12/h2-5H,6H2,1H3,(H,19,20)(H,21,22)(H3,15,16,17,18)
• InChIKey: YUXNVNHFRRYEBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.136313
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.7512489
• LogD (pH = 7.4): -1.2757345
• Log P: -0.7396223
• Molar Refractivity: 84.1379 cm^3
• Polarizability: 30.665478 Å^3
• Polar Surface Area: 129.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 1.79
• LOG S: -2.91
• Polar Surface Area: 129.81 Å^2
• Rotatable Bonds: 4