2-methyl-5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 715873
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C20H25N3O2/c1-14-6-3-4-8-17(14)10-9-16-7-5-11-23(13-16)20(25)18-12-21-15(2)22-19(18)24/h3-4,6,8,12,16H,5,7,9-11,13H2,1-2H3,(H,21,22,24)
• InChIKey: XTTRWOCKWKNECP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-methyl-5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-3H-pyrimidin-4-one
• Synonyms: 2-methyl-5-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}carbonyl)-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.010824
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4701478
• LogD (pH = 7.4): 2.4609697
• Log P: 2.4702704
• Molar Refractivity: 97.9914 cm^3
• Polarizability: 37.401024 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.27
• LOG S: -3.61
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 4