6,7-dimethoxy-4-methyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]quinolin-2-amine

• ChemBase ID: 465121
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: n1n[nH]c(n1)CCCNc1nc2c(cc(c(c2)OC)OC)c(c1)C
• Canonical SMILES: COc1cc2nc(NCCCc3nnn[nH]3)cc(c2cc1OC)C
• InChI: InChI=1S/C16H20N6O2/c1-10-7-16(17-6-4-5-15-19-21-22-20-15)18-12-9-14(24-3)13(23-2)8-11(10)12/h7-9H,4-6H2,1-3H3,(H,17,18)(H,19,20,21,22)
• InChIKey: AXZZTQKKOCJRAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-4-methyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]quinolin-2-amine
• IUPAC Traditional name: 6,7-dimethoxy-4-methyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]quinolin-2-amine
• Synonyms: 6,7-dimethoxy-4-methyl-N-[3-(1H-tetrazol-5-yl)propyl]quinolin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.0672646
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.11845009
• LogD (pH = 7.4): 0.1658328
• Log P: -0.17067176
• Molar Refractivity: 94.1088 cm^3
• Polarizability: 34.978817 Å^3
• Polar Surface Area: 97.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.25
• LOG S: -3.52
• Polar Surface Area: 97.84 Å^2
• Rotatable Bonds: 7