6-(methoxymethyl)-2-[4-({methyl[(2E)-3-phenylprop-2-en-1-yl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 621463
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: c1([nH]c(=O)cc(n1)COC)c1ccc(CN(C/C=C/c2ccccc2)C)cc1
• Canonical SMILES: COCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(C/C=C/c1ccccc1)C
• InChI: InChI=1S/C23H25N3O2/c1-26(14-6-9-18-7-4-3-5-8-18)16-19-10-12-20(13-11-19)23-24-21(17-28-2)15-22(27)25-23/h3-13,15H,14,16-17H2,1-2H3,(H,24,25,27)/b9-6+
• InChIKey: RNAKSGGYONNVHK-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methoxymethyl)-2-[4-({methyl[(2E)-3-phenylprop-2-en-1-yl]amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-(methoxymethyl)-2-[4-({methyl[(2E)-3-phenylprop-2-en-1-yl]amino}methyl)phenyl]-3H-pyrimidin-4-one
• Synonyms: 6-(methoxymethyl)-2-[4-({methyl[(2E)-3-phenylprop-2-en-1-yl]amino}methyl)phenyl]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.148218
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5938113
• LogD (pH = 7.4): 2.3462222
• Log P: 3.0868216
• Molar Refractivity: 115.6081 cm^3
• Polarizability: 43.1974 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.79
• LOG S: -4.32
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 8