6-{1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperidin-3-yl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 846951
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: c1(nc([nH]c(=O)c1)C)C1CN(C(=O)CC2c3c(CC2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(=O)[nH]c(n1)C)CC1CCc2c1cccc2
• InChI: InChI=1S/C21H25N3O2/c1-14-22-19(12-20(25)23-14)17-6-4-10-24(13-17)21(26)11-16-9-8-15-5-2-3-7-18(15)16/h2-3,5,7,12,16-17H,4,6,8-11,13H2,1H3,(H,22,23,25)
• InChIKey: SXQRAAGYYHHQBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperidin-3-yl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-{1-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]piperidin-3-yl}-2-methyl-3H-pyrimidin-4-one
• Synonyms: 6-[1-(2,3-dihydro-1H-inden-1-ylacetyl)piperidin-3-yl]-2-methylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.286192
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7075658
• LogD (pH = 7.4): 1.7026968
• Log P: 1.7076619
• Molar Refractivity: 101.9722 cm^3
• Polarizability: 38.58857 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.21
• LOG S: -2.79
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3