N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase ID: 383373
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NC1CN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H28N4O2/c1-14-20(22(28)24-15(2)23-14)12-21(27)25-18-8-5-9-26(13-18)19-10-16-6-3-4-7-17(16)11-19/h3-4,6-7,18-19H,5,8-13H2,1-2H3,(H,25,27)(H,23,24,28)
• InChIKey: HBNPVXQMXAVEGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetamide
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-2-(2,4-dimethyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.356961
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8551316
• LogD (pH = 7.4): -0.1821462
• Log P: 0.84564644
• Molar Refractivity: 110.0889 cm^3
• Polarizability: 41.880035 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.03
• LOG S: -3.71
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4