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

• ChemBase ID: 628406
• Molecular Formular: C22H22N6O
• Molecular Mass: 386.44968
• Monoisotopic Mass: 386.18550935
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(N(C)C)cc1)Cc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1cc(=O)[nH]c(n1)Cn1cnc(c1c1ccc(nc1)N(C)C)c1ccccc1
• InChI: InChI=1S/C22H22N6O/c1-15-11-20(29)26-18(25-15)13-28-14-24-21(16-7-5-4-6-8-16)22(28)17-9-10-19(23-12-17)27(2)3/h4-12,14H,13H2,1-3H3,(H,25,26,29)
• InChIKey: OCEZXUATEJYDBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-[6-(dimethylamino)pyridin-3-yl]-4-phenyl-1H-imidazol-1-yl}methyl)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-({5-[6-(dimethylamino)pyridin-3-yl]-4-phenylimidazol-1-yl}methyl)-6-methyl-3H-pyrimidin-4-one
• Synonyms: 2-({5-[6-(dimethylamino)pyridin-3-yl]-4-phenyl-1H-imidazol-1-yl}methyl)-6-methylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.075975
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0045085
• LogD (pH = 7.4): 2.5383582
• Log P: 2.5579007
• Molar Refractivity: 114.8823 cm^3
• Polarizability: 45.012787 Å^3
• Polar Surface Area: 75.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.86
• LOG S: -5.31
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5