N4-(1-benzoylpiperidin-3-yl)-6-ethyl-5-methylpyrimidine-2,4-diamine

• ChemBase ID: 501248
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c1(nc(nc(c1C)CC)N)NC1CN(C(=O)c2ccccc2)CCC1
• Canonical SMILES: CCc1nc(N)nc(c1C)NC1CCCN(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C19H25N5O/c1-3-16-13(2)17(23-19(20)22-16)21-15-10-7-11-24(12-15)18(25)14-8-5-4-6-9-14/h4-6,8-9,15H,3,7,10-12H2,1-2H3,(H3,20,21,22,23)
• InChIKey: BYOLPJHVYRFTAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-(1-benzoylpiperidin-3-yl)-6-ethyl-5-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-(1-benzoylpiperidin-3-yl)-6-ethyl-5-methylpyrimidine-2,4-diamine
• Synonyms: N~4~-(1-benzoylpiperidin-3-yl)-6-ethyl-5-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.800924
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1256974
• LogD (pH = 7.4): 2.410604
• Log P: 2.8774364
• Molar Refractivity: 102.3076 cm^3
• Polarizability: 37.08907 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.63
• LOG S: -3.62
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4