5,6-dimethyl-2-[4-({methyl[(6-methylpyridin-2-yl)methyl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 403038
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1ccc(CN(Cc2nc(ccc2)C)C)cc1
• Canonical SMILES: CN(Cc1cccc(n1)C)Cc1ccc(cc1)c1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C21H24N4O/c1-14-6-5-7-19(22-14)13-25(4)12-17-8-10-18(11-9-17)20-23-16(3)15(2)21(26)24-20/h5-11H,12-13H2,1-4H3,(H,23,24,26)
• InChIKey: SHEUFJBVOVFGCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.033085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9535505
• LogD (pH = 7.4): 2.4023163
• Log P: 2.5126266
• Molar Refractivity: 105.2641 cm^3
• Polarizability: 39.845592 Å^3
• Polar Surface Area: 57.59 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: 2.36
• LOG S: -2.46
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5