6,8-dimethoxy-4-methyl-N-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]quinolin-2-amine

• ChemBase ID: 391600
• Molecular Formular: C15H18N6O2
• Molecular Mass: 314.34242
• Monoisotopic Mass: 314.14912385
• SMILES: n1n[nH]c(n1)CCNc1nc2c(c(c1)C)cc(cc2OC)OC
• Canonical SMILES: COc1cc(OC)cc2c1nc(NCCc1nnn[nH]1)cc2C
• InChI: InChI=1S/C15H18N6O2/c1-9-6-14(16-5-4-13-18-20-21-19-13)17-15-11(9)7-10(22-2)8-12(15)23-3/h6-8H,4-5H2,1-3H3,(H,16,17)(H,18,19,20,21)
• InChIKey: RSOKOEDMPBEZAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dimethoxy-4-methyl-N-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]quinolin-2-amine
• IUPAC Traditional name: 6,8-dimethoxy-4-methyl-N-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]quinolin-2-amine
• Synonyms: 6,8-dimethoxy-4-methyl-N-[2-(1H-tetrazol-5-yl)ethyl]quinolin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.078269
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.040535
• LogD (pH = 7.4): 0.13750802
• Log P: 1.1705824
• Molar Refractivity: 89.3538 cm^3
• Polarizability: 33.145638 Å^3
• Polar Surface Area: 97.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.22
• LOG S: -3.39
• Polar Surface Area: 97.84 Å^2
• Rotatable Bonds: 6