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

• ChemBase ID: 634878
• Molecular Formular: C22H26N6O
• Molecular Mass: 390.48144
• Monoisotopic Mass: 390.21680948
• SMILES: c1([nH]c(=O)cc(n1)CCC)c1ccc(CN2CCN(c3nccnc3)CC2)cc1
• Canonical SMILES: CCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C22H26N6O/c1-2-3-19-14-21(29)26-22(25-19)18-6-4-17(5-7-18)16-27-10-12-28(13-11-27)20-15-23-8-9-24-20/h4-9,14-15H,2-3,10-13,16H2,1H3,(H,25,26,29)
• InChIKey: CAAPXZITBWOTEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 43.112953 Å^3
• Polar Surface Area: 73.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.079528
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.53505886
• LogD (pH = 7.4): 2.0822282
• Log P: 2.2397206
• Molar Refractivity: 116.0553 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 1.83
• LOG S: -3.61