4,6-dimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}quinolin-2-amine

• ChemBase ID: 515122
• Molecular Formular: C19H18N6
• Molecular Mass: 330.38642
• Monoisotopic Mass: 330.15929461
• SMILES: n1n[nH]c(n1)c1cc(CNc2nc3c(c(c2)C)cc(cc3)C)ccc1
• Canonical SMILES: Cc1ccc2c(c1)c(C)cc(n2)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C19H18N6/c1-12-6-7-17-16(8-12)13(2)9-18(21-17)20-11-14-4-3-5-15(10-14)19-22-24-25-23-19/h3-10H,11H2,1-2H3,(H,20,21)(H,22,23,24,25)
• InChIKey: PEDZVTSAJBJKSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}quinolin-2-amine
• IUPAC Traditional name: 4,6-dimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}quinolin-2-amine
• Synonyms: 4,6-dimethyl-N-[3-(1H-tetrazol-5-yl)benzyl]quinolin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.290694
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8730136
• LogD (pH = 7.4): 2.519766
• Log P: 1.9793606
• Molar Refractivity: 112.5438 cm^3
• Polarizability: 38.404938 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.8
• LOG S: -4.85
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 4