N-(1-{[2-(4-butyl-6-oxo-1,6-dihydropyrimidin-2-yl)phenyl]methyl}pyrrolidin-3-yl)-N-methylacetamide

• ChemBase ID: 781061
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1c(CN2CC(N(C(=O)C)C)CC2)cccc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccccc1CN1CCC(C1)N(C(=O)C)C
• InChI: InChI=1S/C22H30N4O2/c1-4-5-9-18-13-21(28)24-22(23-18)20-10-7-6-8-17(20)14-26-12-11-19(15-26)25(3)16(2)27/h6-8,10,13,19H,4-5,9,11-12,14-15H2,1-3H3,(H,23,24,28)
• InChIKey: AUVGIVSFKSGUJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[2-(4-butyl-6-oxo-1,6-dihydropyrimidin-2-yl)phenyl]methyl}pyrrolidin-3-yl)-N-methylacetamide
• IUPAC Traditional name: N-(1-{[2-(4-butyl-6-oxo-1H-pyrimidin-2-yl)phenyl]methyl}pyrrolidin-3-yl)-N-methylacetamide
• Synonyms: N-{1-[2-(4-butyl-6-oxo-1,6-dihydropyrimidin-2-yl)benzyl]pyrrolidin-3-yl}-N-methylacetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.13
• LOG S: -3.81
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 112.9649 cm^3
• Polarizability: 42.746555 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 9.135811
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.65241736
• LogD (pH = 7.4): 1.109137
• Log P: 1.7798918