N,N-diethyl-2-[2-(ethylamino)pyrimidin-5-yl]-3,6-dimethylquinoline-4-carboxamide

• ChemBase ID: 725239
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(c(c(nc2c1cc(cc2)C)c1cnc(nc1)NCC)C)C(=O)N(CC)CC
• Canonical SMILES: CCNc1ncc(cn1)c1nc2ccc(cc2c(c1C)C(=O)N(CC)CC)C
• InChI: InChI=1S/C22H27N5O/c1-6-23-22-24-12-16(13-25-22)20-15(5)19(21(28)27(7-2)8-3)17-11-14(4)9-10-18(17)26-20/h9-13H,6-8H2,1-5H3,(H,23,24,25)
• InChIKey: DFQBJOXECVALME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-2-[2-(ethylamino)pyrimidin-5-yl]-3,6-dimethylquinoline-4-carboxamide
• IUPAC Traditional name: N,N-diethyl-2-[2-(ethylamino)pyrimidin-5-yl]-3,6-dimethylquinoline-4-carboxamide
• Synonyms: N,N-diethyl-2-[2-(ethylamino)pyrimidin-5-yl]-3,6-dimethylquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.770246
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.786633
• LogD (pH = 7.4): 3.7872808
• Log P: 3.787289
• Molar Refractivity: 114.7476 cm^3
• Polarizability: 44.70375 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.74
• LOG S: -5.15
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6