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

• ChemBase ID: 779408
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(c(n(nc1)C)c1ccccc1)CN1CC(c2cc(=O)[nH]cn2)CCC1
• Canonical SMILES: Cn1ncc(c1c1ccccc1)CN1CCCC(C1)c1nc[nH]c(=O)c1
• InChI: InChI=1S/C20H23N5O/c1-24-20(15-6-3-2-4-7-15)17(11-23-24)13-25-9-5-8-16(12-25)18-10-19(26)22-14-21-18/h2-4,6-7,10-11,14,16H,5,8-9,12-13H2,1H3,(H,21,22,26)
• InChIKey: XEBDUWNHAPAXOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.597205
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7075611
• LogD (pH = 7.4): -0.16154504
• Log P: 1.0706587
• Molar Refractivity: 114.6297 cm^3
• Polarizability: 40.027332 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: 1.21
• LOG S: -2.78
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 4