N,N-dimethyl-2-{2-[(pyridin-3-ylmethyl)amino]pyrimidin-5-yl}quinoline-4-carboxamide

• ChemBase ID: 507454
• Molecular Formular: C22H20N6O
• Molecular Mass: 384.4338
• Monoisotopic Mass: 384.16985929
• SMILES: c1(C(=O)N(C)C)cc(nc2c1cccc2)c1cnc(nc1)NCc1cnccc1
• Canonical SMILES: CN(C(=O)c1cc(nc2c1cccc2)c1cnc(nc1)NCc1cccnc1)C
• InChI: InChI=1S/C22H20N6O/c1-28(2)21(29)18-10-20(27-19-8-4-3-7-17(18)19)16-13-25-22(26-14-16)24-12-15-6-5-9-23-11-15/h3-11,13-14H,12H2,1-2H3,(H,24,25,26)
• InChIKey: ATTSNCOWSTYNHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-{2-[(pyridin-3-ylmethyl)amino]pyrimidin-5-yl}quinoline-4-carboxamide
• IUPAC Traditional name: N,N-dimethyl-2-{2-[(pyridin-3-ylmethyl)amino]pyrimidin-5-yl}quinoline-4-carboxamide
• Synonyms: N,N-dimethyl-2-{2-[(3-pyridinylmethyl)amino]-5-pyrimidinyl}-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.353596
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1238356
• LogD (pH = 7.4): 2.1958036
• Log P: 2.1968231
• Molar Refractivity: 112.8751 cm^3
• Polarizability: 44.33471 Å^3
• Polar Surface Area: 83.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.41
• LOG S: -1.91
• Polar Surface Area: 83.9 Å^2
• Rotatable Bonds: 5