6-[1-(2-ethoxypyridine-3-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol

• ChemBase ID: 773418
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: C(=O)(N1CC(c2nc(nc(c2)O)C)CCC1)c1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(=O)N1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C18H22N4O3/c1-3-25-17-14(7-4-8-19-17)18(24)22-9-5-6-13(11-22)15-10-16(23)21-12(2)20-15/h4,7-8,10,13H,3,5-6,9,11H2,1-2H3,(H,20,21,23)
• InChIKey: USPUOKJZZPGURV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(2-ethoxypyridine-3-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-[1-(2-ethoxypyridine-3-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• Synonyms: 6-{1-[(2-ethoxy-3-pyridinyl)carbonyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.997149
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2614434
• LogD (pH = 7.4): 2.261503
• Log P: 2.2615144
• Molar Refractivity: 94.115 cm^3
• Polarizability: 35.317055 Å^3
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.26
• LOG S: -3.23
• Polar Surface Area: 88.44 Å^2
• Rotatable Bonds: 4