2-amino-4-[(1H-indol-4-ylmethyl)amino]quinazoline-6-carboxylic acid

• ChemBase ID: 596325
• Molecular Formular: C18H15N5O2
• Molecular Mass: 333.344
• Monoisotopic Mass: 333.12257475
• SMILES: n1c(c2c(nc1N)ccc(c2)C(=O)O)NCc1c2c([nH]cc2)ccc1
• Canonical SMILES: Nc1nc(NCc2cccc3c2cc[nH]3)c2c(n1)ccc(c2)C(=O)O
• InChI: InChI=1S/C18H15N5O2/c19-18-22-15-5-4-10(17(24)25)8-13(15)16(23-18)21-9-11-2-1-3-14-12(11)6-7-20-14/h1-8,20H,9H2,(H,24,25)(H3,19,21,22,23)
• InChIKey: VUPXQFWFXQEOJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[(1H-indol-4-ylmethyl)amino]quinazoline-6-carboxylic acid
• IUPAC Traditional name: 2-amino-4-[(1H-indol-4-ylmethyl)amino]quinazoline-6-carboxylic acid
• Synonyms: 2-amino-4-[(1H-indol-4-ylmethyl)amino]quinazoline-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0997052
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.762126
• LogD (pH = 7.4): 0.24649031
• Log P: 0.7737763
• Molar Refractivity: 96.9095 cm^3
• Polarizability: 37.286457 Å^3
• Polar Surface Area: 116.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 3.42
• LOG S: -5.66
• Polar Surface Area: 116.92 Å^2
• Rotatable Bonds: 4