6-(aminomethyl)-2-(4-{[methyl(2-phenoxyethyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 758203
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1([nH]c(=O)cc(n1)CN)c1ccc(CN(CCOc2ccccc2)C)cc1
• Canonical SMILES: NCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(CCOc1ccccc1)C
• InChI: InChI=1S/C21H24N4O2/c1-25(11-12-27-19-5-3-2-4-6-19)15-16-7-9-17(10-8-16)21-23-18(14-22)13-20(26)24-21/h2-10,13H,11-12,14-15,22H2,1H3,(H,23,24,26)
• InChIKey: NBWBWTAEOSMYOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.29476
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.7031002
• LogD (pH = 7.4): -0.42707768
• Log P: 1.4842242
• Molar Refractivity: 108.1354 cm^3
• Polarizability: 41.18091 Å^3
• Polar Surface Area: 79.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.64
• LOG S: -3.25
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 8