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

• ChemBase ID: 740446
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: [nH]1c(nc(c(c1=O)C)C)c1cc(CN(Cc2nc(c[nH]2)C)C)ccc1
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)Cc1cccc(c1)c1nc(C)c(c(=O)[nH]1)C
• InChI: InChI=1S/C19H23N5O/c1-12-9-20-17(21-12)11-24(4)10-15-6-5-7-16(8-15)18-22-14(3)13(2)19(25)23-18/h5-9H,10-11H2,1-4H3,(H,20,21)(H,22,23,25)
• InChIKey: HQNIWZUJCAYWEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.028468
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4683402
• LogD (pH = 7.4): 1.5998206
• Log P: 1.6946502
• Molar Refractivity: 100.225 cm^3
• Polarizability: 37.54812 Å^3
• Polar Surface Area: 73.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.46
• LOG S: -2.9
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 5