4-methyl-N-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-6H,7H,8H-cyclopenta[g]quinolin-2-amine

• ChemBase ID: 556973
• Molecular Formular: C16H18N6
• Molecular Mass: 294.35432
• Monoisotopic Mass: 294.15929461
• SMILES: n1n[nH]c(n1)CCNc1nc2c(cc3c(c2)CCC3)c(c1)C
• Canonical SMILES: Cc1cc(NCCc2nnn[nH]2)nc2c1cc1CCCc1c2
• InChI: InChI=1S/C16H18N6/c1-10-7-16(17-6-5-15-19-21-22-20-15)18-14-9-12-4-2-3-11(12)8-13(10)14/h7-9H,2-6H2,1H3,(H,17,18)(H,19,20,21,22)
• InChIKey: WDCWOLRRZMJKBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-6H,7H,8H-cyclopenta[g]quinolin-2-amine
• IUPAC Traditional name: 4-methyl-N-[2-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-6H,7H,8H-cyclopenta[g]quinolin-2-amine
• Synonyms: 4-methyl-N-[2-(1H-tetrazol-5-yl)ethyl]-7,8-dihydro-6H-cyclopenta[g]quinolin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.990191
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.935402
• LogD (pH = 7.4): 1.246852
• Log P: 0.90970117
• Molar Refractivity: 89.3086 cm^3
• Polarizability: 32.735577 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: 2.63
• LOG S: -3.6
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 4