2-methyl-6-(1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidin-3-yl)pyrimidin-4-ol

• ChemBase ID: 720544
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c1(oc(cc1)C)c1c(CN2CC(c3nc(nc(c3)O)C)CCC2)cccc1
• Canonical SMILES: Cc1ccc(o1)c1ccccc1CN1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C22H25N3O2/c1-15-9-10-21(27-15)19-8-4-3-6-17(19)13-25-11-5-7-18(14-25)20-12-22(26)24-16(2)23-20/h3-4,6,8-10,12,18H,5,7,11,13-14H2,1-2H3,(H,23,24,26)
• InChIKey: SWEYPQDNBOVJPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidin-3-yl)pyrimidin-4-ol
• IUPAC Traditional name: 2-methyl-6-(1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidin-3-yl)pyrimidin-4-ol
• Synonyms: 2-methyl-6-{1-[2-(5-methyl-2-furyl)benzyl]-3-piperidinyl}-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.675617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1990523
• LogD (pH = 7.4): 2.9451368
• Log P: 4.2674165
• Molar Refractivity: 107.0943 cm^3
• Polarizability: 41.865257 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.72
• LOG S: -3.17
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 4