6-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 632177
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1c(nc[nH]c1=O)C1CN(C/C(=C/c2occc2)/C)CCC1
• Canonical SMILES: C/C(=C\c1ccco1)/CN1CCCC(C1)c1nc[nH]c(=O)c1
• InChI: InChI=1S/C17H21N3O2/c1-13(8-15-5-3-7-22-15)10-20-6-2-4-14(11-20)16-9-17(21)19-12-18-16/h3,5,7-9,12,14H,2,4,6,10-11H2,1H3,(H,18,19,21)/b13-8+
• InChIKey: HEDFQICLJAGZFW-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-{1-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]piperidin-3-yl}-3H-pyrimidin-4-one
• Synonyms: 6-{1-[(2E)-3-(2-furyl)-2-methylprop-2-en-1-yl]piperidin-3-yl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.460444
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2665076
• LogD (pH = 7.4): 0.5016928
• Log P: 1.2573438
• Molar Refractivity: 87.7041 cm^3
• Polarizability: 32.73034 Å^3
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.46
• LOG S: -2.63
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 4