6-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 710388
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: c1c(nc[nH]c1=O)C1CN(Cc2cn(nc2)CC)CCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCC(C1)c1nc[nH]c(=O)c1
• InChI: InChI=1S/C15H21N5O/c1-2-20-9-12(7-18-20)8-19-5-3-4-13(10-19)14-6-15(21)17-11-16-14/h6-7,9,11,13H,2-5,8,10H2,1H3,(H,16,17,21)
• InChIKey: UCZJHVJPATYTEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-{1-[(1-ethylpyrazol-4-yl)methyl]piperidin-3-yl}-3H-pyrimidin-4-one
• Synonyms: 6-{1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.477269
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.550879
• LogD (pH = 7.4): -0.80318165
• Log P: 0.09001559
• Molar Refractivity: 94.3646 cm^3
• Polarizability: 30.919493 Å^3
• Polar Surface Area: 62.52 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: -0.06
• LOG S: -2.56
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4