6-{1-[(1-methyl-5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 835384
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(c(n(nc1)C)c1ccccc1)CN1CCC(c2cc(=O)[nH]cn2)CC1
• Canonical SMILES: Cn1ncc(c1c1ccccc1)CN1CCC(CC1)c1nc[nH]c(=O)c1
• InChI: InChI=1S/C20H23N5O/c1-24-20(16-5-3-2-4-6-16)17(12-23-24)13-25-9-7-15(8-10-25)18-11-19(26)22-14-21-18/h2-6,11-12,14-15H,7-10,13H2,1H3,(H,21,22,26)
• InChIKey: ZXXZOWGTXQCDEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[(1-methyl-5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-{1-[(1-methyl-5-phenylpyrazol-4-yl)methyl]piperidin-4-yl}-3H-pyrimidin-4-one
• Synonyms: 6-{1-[(1-methyl-5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.566077
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7001139
• LogD (pH = 7.4): -0.104085326
• Log P: 1.0828817
• Molar Refractivity: 114.7285 cm^3
• Polarizability: 40.027336 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: 1.06
• LOG S: -2.65
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4