2-(4-{[methyl(1-methylpyrrolidin-3-yl)amino]methyl}phenyl)-6-propyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 598936
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1([nH]c(=O)cc(n1)CCC)c1ccc(CN(C2CN(CC2)C)C)cc1
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(C1CCN(C1)C)C
• InChI: InChI=1S/C20H28N4O/c1-4-5-17-12-19(25)22-20(21-17)16-8-6-15(7-9-16)13-24(3)18-10-11-23(2)14-18/h6-9,12,18H,4-5,10-11,13-14H2,1-3H3,(H,21,22,25)
• InChIKey: DAAYISBRFQWXRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5829115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1090322
• LogD (pH = 7.4): 0.4395038
• Log P: 1.6727316
• Molar Refractivity: 104.0927 cm^3
• Polarizability: 39.39276 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.53
• LOG S: -3.84
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6