2,8-dimethyl-N-[1-(pyrazin-2-yl)piperidin-4-yl]quinoline-4-carboxamide

• ChemBase ID: 440660
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: C(=O)(c1c2c(nc(c1)C)c(ccc2)C)NC1CCN(c2nccnc2)CC1
• Canonical SMILES: Cc1cc(C(=O)NC2CCN(CC2)c2cnccn2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C21H23N5O/c1-14-4-3-5-17-18(12-15(2)24-20(14)17)21(27)25-16-6-10-26(11-7-16)19-13-22-8-9-23-19/h3-5,8-9,12-13,16H,6-7,10-11H2,1-2H3,(H,25,27)
• InChIKey: DIPYPQPLZMGFPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8-dimethyl-N-[1-(pyrazin-2-yl)piperidin-4-yl]quinoline-4-carboxamide
• IUPAC Traditional name: 2,8-dimethyl-N-[1-(pyrazin-2-yl)piperidin-4-yl]quinoline-4-carboxamide
• Synonyms: 2,8-dimethyl-N-[1-(2-pyrazinyl)-4-piperidinyl]-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.355635
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9227239
• LogD (pH = 7.4): 1.9269927
• Log P: 1.9270474
• Molar Refractivity: 105.5364 cm^3
• Polarizability: 40.73189 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