6-butyl-2-{4-[(4-methylpiperazin-1-yl)methyl]phenyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 460489
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1ccc(CN2CCN(CC2)C)cc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCN(CC1)C
• InChI: InChI=1S/C20H28N4O/c1-3-4-5-18-14-19(25)22-20(21-18)17-8-6-16(7-9-17)15-24-12-10-23(2)11-13-24/h6-9,14H,3-5,10-13,15H2,1-2H3,(H,21,22,25)
• InChIKey: RAYJDAHRKOJYRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.150613
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.029775633
• LogD (pH = 7.4): 1.7300769
• Log P: 2.4329202
• Molar Refractivity: 104.1581 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: 3.08
• LOG S: -4.32
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6