{1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-3-(hydroxymethyl)piperidin-3-yl}methanol

• ChemBase ID: 531083
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N1CC(CO)(CO)CCC1
• Canonical SMILES: OCC1(CO)CCCN(C1)c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C18H24N4O2/c1-13-4-5-15(14(2)20-13)16-6-8-19-17(21-16)22-9-3-7-18(10-22,11-23)12-24/h4-6,8,23-24H,3,7,9-12H2,1-2H3
• InChIKey: YMMXIUVJWOIIDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-3-(hydroxymethyl)piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-3-(hydroxymethyl)piperidin-3-yl}methanol
• Synonyms: {1-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]piperidine-3,3-diyl}dimethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.699347
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.4581903
• LogD (pH = 7.4): 0.9351135
• Log P: 0.94650644
• Molar Refractivity: 93.4483 cm^3
• Polarizability: 36.659004 Å^3
• Polar Surface Area: 82.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.52
• LOG S: -2.89
• Polar Surface Area: 82.37 Å^2
• Rotatable Bonds: 4