6-[1-(furan-2-ylmethyl)piperidin-3-yl]-2-methylpyrimidin-4-ol

• ChemBase ID: 606558
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: c1(nc(nc(c1)O)C)C1CN(Cc2occc2)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C15H19N3O2/c1-11-16-14(8-15(19)17-11)12-4-2-6-18(9-12)10-13-5-3-7-20-13/h3,5,7-8,12H,2,4,6,9-10H2,1H3,(H,16,17,19)
• InChIKey: FBMFMHMHTLQKGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(furan-2-ylmethyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-[1-(furan-2-ylmethyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• Synonyms: 6-[1-(2-furylmethyl)-3-piperidinyl]-2-methyl-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.672832
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.04141538
• LogD (pH = 7.4): 1.7358867
• Log P: 2.453937
• Molar Refractivity: 76.8084 cm^3
• Polarizability: 29.141 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.35
• LOG S: -0.48
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 3