3-[1-({3-[6-oxo-4-(propan-2-yl)-1,6-dihydropyrimidin-2-yl]phenyl}methyl)piperidin-4-yl]propanamide

• ChemBase ID: 671725
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: n1c([nH]c(=O)cc1C(C)C)c1cc(CN2CCC(CCC(=O)N)CC2)ccc1
• Canonical SMILES: NC(=O)CCC1CCN(CC1)Cc1cccc(c1)c1nc(cc(=O)[nH]1)C(C)C
• InChI: InChI=1S/C22H30N4O2/c1-15(2)19-13-21(28)25-22(24-19)18-5-3-4-17(12-18)14-26-10-8-16(9-11-26)6-7-20(23)27/h3-5,12-13,15-16H,6-11,14H2,1-2H3,(H2,23,27)(H,24,25,28)
• InChIKey: ZRSSLTGUDVKFLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-({3-[6-oxo-4-(propan-2-yl)-1,6-dihydropyrimidin-2-yl]phenyl}methyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: 3-(1-{[3-(4-isopropyl-6-oxo-1H-pyrimidin-2-yl)phenyl]methyl}piperidin-4-yl)propanamide
• Synonyms: 3-{1-[3-(4-isopropyl-6-oxo-1,6-dihydropyrimidin-2-yl)benzyl]piperidin-4-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.309494
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.88405114
• LogD (pH = 7.4): 0.7367218
• Log P: 1.7900819
• Molar Refractivity: 112.7578 cm^3
• Polarizability: 42.746227 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.97
• LOG S: -3.67
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 7