N,N-dimethyl-2-(pyrimidin-5-yl)quinoline-4-carboxamide

• ChemBase ID: 712438
• Molecular Formular: C16H14N4O
• Molecular Mass: 278.30856
• Monoisotopic Mass: 278.11676109
• SMILES: c1(C(=O)N(C)C)cc(nc2c1cccc2)c1cncnc1
• Canonical SMILES: CN(C(=O)c1cc(nc2c1cccc2)c1cncnc1)C
• InChI: InChI=1S/C16H14N4O/c1-20(2)16(21)13-7-15(11-8-17-10-18-9-11)19-14-6-4-3-5-12(13)14/h3-10H,1-2H3
• InChIKey: ACWPNPCEZVIDNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC Traditional name: N,N-dimethyl-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• Synonyms: N,N-dimethyl-2-pyrimidin-5-ylquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 80.2796 cm^3
• Polarizability: 32.676983 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.538418
• LogD (pH = 7.4): 1.5384578
• Log P: 1.5384582

供应商提供(Chembridge)

• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0
• Log P: 0.62
• LOG S: -1.76