2,6-dimethyl-5-(2-oxo-2-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}ethyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 726865
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(c1)C(C)C)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C19H27N5O2/c1-11(2)16-10-17(23-22-16)14-5-7-24(8-6-14)18(25)9-15-12(3)20-13(4)21-19(15)26/h10-11,14H,5-9H2,1-4H3,(H,22,23)(H,20,21,26)
• InChIKey: SBSOIFQXAHJACO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-5-(2-oxo-2-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}ethyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-{2-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3H-pyrimidin-4-one
• Synonyms: 5-{2-[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-2,6-dimethylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.217178
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.64470625
• LogD (pH = 7.4): 0.6397659
• Log P: 0.6455885
• Molar Refractivity: 101.6283 cm^3
• Polarizability: 37.982037 Å^3
• Polar Surface Area: 90.45 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: 1.88
• LOG S: -3.41
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 4