8-methoxy-2-methyl-5-[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]quinoline

• ChemBase ID: 466415
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(nc(c2c3c(nc(cc3)C)c(cc2)OC)cnc1)C(=O)N1CCN(CC1)C
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1cncc(n1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C21H23N5O2/c1-14-4-5-16-15(6-7-19(28-3)20(16)23-14)17-12-22-13-18(24-17)21(27)26-10-8-25(2)9-11-26/h4-7,12-13H,8-11H2,1-3H3
• InChIKey: BJUNNXLKBVKXLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-2-methyl-5-[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]quinoline
• IUPAC Traditional name: 8-methoxy-2-methyl-5-[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]quinoline
• Synonyms: 8-methoxy-2-methyl-5-{6-[(4-methylpiperazin-1-yl)carbonyl]pyrazin-2-yl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.10168434
• LogD (pH = 7.4): 1.1696901
• Log P: 1.2332926
• Molar Refractivity: 106.0343 cm^3
• Polarizability: 43.255802 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.87
• LOG S: -2.69
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 3