6-butyl-2-[4-({[2-(1H-imidazol-1-yl)ethyl](methyl)amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase ID: 394491
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1ccc(CN(CCn2cncc2)C)cc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(CCn1ccnc1)C
• InChI: InChI=1S/C21H27N5O/c1-3-4-5-19-14-20(27)24-21(23-19)18-8-6-17(7-9-18)15-25(2)12-13-26-11-10-22-16-26/h6-11,14,16H,3-5,12-13,15H2,1-2H3,(H,23,24,27)
• InChIKey: MLZQMHPUDNZDRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.183075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.28112718
• LogD (pH = 7.4): 1.6317937
• Log P: 2.457743
• Molar Refractivity: 110.0485 cm^3
• Polarizability: 41.23118 Å^3
• Polar Surface Area: 62.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -4.19
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 9