3-[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]quinoline

• ChemBase ID: 667831
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: c1(C(=O)N2CCN(CC2)C)nc(c2cc3c(nc2)cccc3)cnc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cncc(n1)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C19H19N5O/c1-23-6-8-24(9-7-23)19(25)18-13-20-12-17(22-18)15-10-14-4-2-3-5-16(14)21-11-15/h2-5,10-13H,6-9H2,1H3
• InChIKey: JNHUFCPAUIQDDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]quinoline
• IUPAC Traditional name: 3-[6-(4-methylpiperazine-1-carbonyl)pyrazin-2-yl]quinoline
• Synonyms: 3-{6-[(4-methylpiperazin-1-yl)carbonyl]pyrazin-2-yl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.12784359
• LogD (pH = 7.4): 1.1963072
• Log P: 1.2595936
• Molar Refractivity: 94.9796 cm^3
• Polarizability: 38.995426 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.64
• LOG S: -2.18
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2