1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-[methyl(phenyl)amino]ethan-1-one

• ChemBase ID: 425627
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: C(=O)(N1CCC(c2nc(nc(c2)O)C)CC1)CN(c1ccccc1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1cc(O)nc(n1)C)CN(c1ccccc1)C
• InChI: InChI=1S/C19H24N4O2/c1-14-20-17(12-18(24)21-14)15-8-10-23(11-9-15)19(25)13-22(2)16-6-4-3-5-7-16/h3-7,12,15H,8-11,13H2,1-2H3,(H,20,21,24)
• InChIKey: HBDWAMQLTPHPIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-[methyl(phenyl)amino]ethan-1-one
• IUPAC Traditional name: 1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-[methyl(phenyl)amino]ethanone
• Synonyms: 2-methyl-6-[1-(N-methyl-N-phenylglycyl)-4-piperidinyl]-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.000986
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.726253
• LogD (pH = 7.4): 2.7262545
• Log P: 2.7262652
• Molar Refractivity: 98.1576 cm^3
• Polarizability: 36.858257 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.02
• LOG S: -2.55
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 4