2-amino-4-{[(3-methylthiophen-2-yl)methyl]amino}quinazoline-6-carboxylic acid

• ChemBase ID: 669774
• Molecular Formular: C15H14N4O2S
• Molecular Mass: 314.36226
• Monoisotopic Mass: 314.08374671
• SMILES: n1c(c2c(nc1N)ccc(c2)C(=O)O)NCc1c(ccs1)C
• Canonical SMILES: Nc1nc(NCc2sccc2C)c2c(n1)ccc(c2)C(=O)O
• InChI: InChI=1S/C15H14N4O2S/c1-8-4-5-22-12(8)7-17-13-10-6-9(14(20)21)2-3-11(10)18-15(16)19-13/h2-6H,7H2,1H3,(H,20,21)(H3,16,17,18,19)
• InChIKey: TVZGAIVMWVFGKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-{[(3-methylthiophen-2-yl)methyl]amino}quinazoline-6-carboxylic acid
• IUPAC Traditional name: 2-amino-4-{[(3-methylthiophen-2-yl)methyl]amino}quinazoline-6-carboxylic acid
• Synonyms: 2-amino-4-{[(3-methyl-2-thienyl)methyl]amino}quinazoline-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0996633
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.0898261
• LogD (pH = 7.4): 0.56969166
• Log P: 1.1016273
• Molar Refractivity: 87.7541 cm^3
• Polarizability: 32.49822 Å^3
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.52
• LOG S: -4.5
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 4