2-(4-{[ethyl(pyridin-3-ylmethyl)amino]methyl}phenyl)-6-(methoxymethyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 714288
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1([nH]c(=O)cc(n1)COC)c1ccc(CN(Cc2cnccc2)CC)cc1
• Canonical SMILES: COCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(Cc1cccnc1)CC
• InChI: InChI=1S/C21H24N4O2/c1-3-25(14-17-5-4-10-22-12-17)13-16-6-8-18(9-7-16)21-23-19(15-27-2)11-20(26)24-21/h4-12H,3,13-15H2,1-2H3,(H,23,24,26)
• InChIKey: PDHNUHWHYOEQEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[ethyl(pyridin-3-ylmethyl)amino]methyl}phenyl)-6-(methoxymethyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-(4-{[ethyl(pyridin-3-ylmethyl)amino]methyl}phenyl)-6-(methoxymethyl)-3H-pyrimidin-4-one
• Synonyms: 2-(4-{[ethyl(pyridin-3-ylmethyl)amino]methyl}phenyl)-6-(methoxymethyl)pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.113005
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6924608
• LogD (pH = 7.4): 1.0740452
• Log P: 1.6534786
• Molar Refractivity: 107.8812 cm^3
• Polarizability: 40.60267 Å^3
• Polar Surface Area: 66.82 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.22
• LOG S: -1.6
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 8