2-{4-[(4-fluoropiperidin-1-yl)methyl]phenyl}-6-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 668276
• Molecular Formular: C21H24FN5O
• Molecular Mass: 381.4465632
• Monoisotopic Mass: 381.19648863
• SMILES: c1([nH]c(=O)cc(n1)CCn1nccc1)c1ccc(CN2CCC(CC2)F)cc1
• Canonical SMILES: FC1CCN(CC1)Cc1ccc(cc1)c1nc(CCn2cccn2)cc(=O)[nH]1
• InChI: InChI=1S/C21H24FN5O/c22-18-6-11-26(12-7-18)15-16-2-4-17(5-3-16)21-24-19(14-20(28)25-21)8-13-27-10-1-9-23-27/h1-5,9-10,14,18H,6-8,11-13,15H2,(H,24,25,28)
• InChIKey: GQYBEOIBVDCVKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-fluoropiperidin-1-yl)methyl]phenyl}-6-[2-(1H-pyrazol-1-yl)ethyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-{4-[(4-fluoropiperidin-1-yl)methyl]phenyl}-6-[2-(pyrazol-1-yl)ethyl]-3H-pyrimidin-4-one
• Synonyms: 2-{4-[(4-fluoropiperidin-1-yl)methyl]phenyl}-6-[2-(1H-pyrazol-1-yl)ethyl]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.188861
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2945374
• LogD (pH = 7.4): 0.4375215
• Log P: 1.273654
• Molar Refractivity: 119.5234 cm^3
• Polarizability: 40.186794 Å^3
• Polar Surface Area: 62.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.74
• LOG S: -3.47
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6