6-butyl-2-(3-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 675080
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1cc(CN(Cc2nccnc2)C)ccc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1cccc(c1)CN(Cc1nccnc1)C
• InChI: InChI=1S/C21H25N5O/c1-3-4-8-18-12-20(27)25-21(24-18)17-7-5-6-16(11-17)14-26(2)15-19-13-22-9-10-23-19/h5-7,9-13H,3-4,8,14-15H2,1-2H3,(H,24,25,27)
• InChIKey: OVVWJJQAWNJFQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.071997
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1902348
• LogD (pH = 7.4): 2.2060702
• Log P: 2.27082
• Molar Refractivity: 107.8846 cm^3
• Polarizability: 40.86057 Å^3
• Polar Surface Area: 70.48 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: 2.04
• LOG S: -3.6
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 8