6-methyl-2-[4-({methyl[(5-phenyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 514176
• Molecular Formular: C23H23N5O
• Molecular Mass: 385.46162
• Monoisotopic Mass: 385.19026038
• SMILES: c1([nH]c(=O)cc(n1)C)c1ccc(CN(Cc2n[nH]c(c2)c2ccccc2)C)cc1
• Canonical SMILES: CN(Cc1n[nH]c(c1)c1ccccc1)Cc1ccc(cc1)c1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C23H23N5O/c1-16-12-22(29)25-23(24-16)19-10-8-17(9-11-19)14-28(2)15-20-13-21(27-26-20)18-6-4-3-5-7-18/h3-13H,14-15H2,1-2H3,(H,26,27)(H,24,25,29)
• InChIKey: NPWOFNMFGYCIFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-[4-({methyl[(5-phenyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-methyl-2-[4-({methyl[(5-phenyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenyl]-3H-pyrimidin-4-one
• Synonyms: 6-methyl-2-[4-({methyl[(5-phenyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenyl]-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.076317
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6159596
• LogD (pH = 7.4): 2.9999967
• Log P: 3.1659155
• Molar Refractivity: 117.1735 cm^3
• Polarizability: 44.915718 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.11
• LOG S: -4.66
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 6