1-{2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 453088
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H23N5O3/c1-3-12-8-18-20-15(12)13-4-6-21(7-5-13)14(23)10-22-9-11(2)16(24)19-17(22)25/h8-9,13H,3-7,10H2,1-2H3,(H,18,20)(H,19,24,25)
• InChIKey: DQBFRDYNRNVEPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-{2-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-3H-pyrimidine-2,4-dione
• Synonyms: 1-{2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-5-methylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.001403
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.25758782
• LogD (pH = 7.4): 0.25666368
• Log P: 0.257739
• Molar Refractivity: 92.993 cm^3
• Polarizability: 34.83445 Å^3
• Polar Surface Area: 98.4 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: 0.85
• LOG S: -2.44
• Polar Surface Area: 103.85 Å^2
• Rotatable Bonds: 4