7-fluoro-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)quinazolin-4-amine

• ChemBase ID: 603165
• Molecular Formular: C10H8FN7
• Molecular Mass: 245.2158232
• Monoisotopic Mass: 245.08252151
• SMILES: n1nc([nH]n1)CNc1c2c(ncn1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)ncnc2NCc1nnn[nH]1
• InChI: InChI=1S/C10H8FN7/c11-6-1-2-7-8(3-6)13-5-14-10(7)12-4-9-15-17-18-16-9/h1-3,5H,4H2,(H,12,13,14)(H,15,16,17,18)
• InChIKey: GQUTUNNJLMEOIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)quinazolin-4-amine
• IUPAC Traditional name: 7-fluoro-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)quinazolin-4-amine
• Synonyms: 7-fluoro-N-(1H-tetrazol-5-ylmethyl)quinazolin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2500625
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.51866883
• LogD (pH = 7.4): -0.9145059
• Log P: 0.06260596
• Molar Refractivity: 65.7244 cm^3
• Polarizability: 23.399977 Å^3
• Polar Surface Area: 92.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.08
• LOG S: -2.12
• Polar Surface Area: 92.27 Å^2
• Rotatable Bonds: 3