2,6-dimethyl-N-[1-(pyrazin-2-yl)piperidin-4-yl]quinoline-4-carboxamide

• ChemBase ID: 755615
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)C)NC1CCN(c2nccnc2)CC1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NC1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C21H23N5O/c1-14-3-4-19-17(11-14)18(12-15(2)24-19)21(27)25-16-5-9-26(10-6-16)20-13-22-7-8-23-20/h3-4,7-8,11-13,16H,5-6,9-10H2,1-2H3,(H,25,27)
• InChIKey: GBYSFWMHLHAFKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-N-[1-(pyrazin-2-yl)piperidin-4-yl]quinoline-4-carboxamide
• IUPAC Traditional name: 2,6-dimethyl-N-[1-(pyrazin-2-yl)piperidin-4-yl]quinoline-4-carboxamide
• Synonyms: 2,6-dimethyl-N-[1-(2-pyrazinyl)-4-piperidinyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.309023
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9213489
• LogD (pH = 7.4): 1.9269753
• Log P: 1.9270474
• Molar Refractivity: 105.5364 cm^3
• Polarizability: 40.730415 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -3.9
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 3