6-ethyl-4-methyl-N-[(5-methylpyrazin-2-yl)methyl]quinolin-2-amine

• ChemBase ID: 563621
• Molecular Formular: C18H20N4
• Molecular Mass: 292.3782
• Monoisotopic Mass: 292.16879666
• SMILES: n1c2c(c(cc1NCc1ncc(nc1)C)C)cc(cc2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(C)cc(n2)NCc1cnc(cn1)C
• InChI: InChI=1S/C18H20N4/c1-4-14-5-6-17-16(8-14)12(2)7-18(22-17)21-11-15-10-19-13(3)9-20-15/h5-10H,4,11H2,1-3H3,(H,21,22)
• InChIKey: TURQTYFWGXPXDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-4-methyl-N-[(5-methylpyrazin-2-yl)methyl]quinolin-2-amine
• IUPAC Traditional name: 6-ethyl-4-methyl-N-[(5-methylpyrazin-2-yl)methyl]quinolin-2-amine
• Synonyms: 6-ethyl-4-methyl-N-[(5-methylpyrazin-2-yl)methyl]quinolin-2-amine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.0661423
• Log P: 3.1715178
• Molar Refractivity: 89.5381 cm^3
• Polarizability: 34.8967 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.718721
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.924994

供应商提供(Chembridge)

• Log P: 3.52
• LOG S: -4.34
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1