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

• ChemBase ID: 728381
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: c1(nc(cc(=O)[nH]1)C1CCCC1)c1c(CN2CCN(CC2)C(C)C)cccc1
• Canonical SMILES: CC(N1CCN(CC1)Cc1ccccc1c1nc(cc(=O)[nH]1)C1CCCC1)C
• InChI: InChI=1S/C23H32N4O/c1-17(2)27-13-11-26(12-14-27)16-19-9-5-6-10-20(19)23-24-21(15-22(28)25-23)18-7-3-4-8-18/h5-6,9-10,15,17-18H,3-4,7-8,11-14,16H2,1-2H3,(H,24,25,28)
• InChIKey: QYSBFRDNQXAYCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.218809
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39614642
• LogD (pH = 7.4): 2.094768
• Log P: 3.0176065
• Molar Refractivity: 115.9949 cm^3
• Polarizability: 44.192585 Å^3
• Polar Surface Area: 47.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.72
• LOG S: -5.15
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5