6-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol

• ChemBase ID: 685538
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: c1(C(=O)N2CC(c3nc(nc(c3)O)C)CCC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C16H19N3O4/c1-10-17-12(8-14(20)18-10)11-4-3-7-19(9-11)16(21)13-5-6-15(22-2)23-13/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,17,18,20)
• InChIKey: CFRVULKUTHTQFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• IUPAC Traditional name: 6-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• Synonyms: 6-[1-(5-methoxy-2-furoyl)-3-piperidinyl]-2-methyl-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.997149
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5496835
• LogD (pH = 7.4): 1.5496838
• Log P: 1.5496947
• Molar Refractivity: 82.854 cm^3
• Polarizability: 31.294172 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.62
• LOG S: -2.04
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 3