3-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione

• ChemBase ID: 611671
• Molecular Formular: C14H19N5O3
• Molecular Mass: 305.33236
• Monoisotopic Mass: 305.14878949
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1CC(n2nc(cc2C)C)C1
• Canonical SMILES: Cc1cc(n(n1)C1CN(C1)C(=O)CN1C(=O)CCNC1=O)C
• InChI: InChI=1S/C14H19N5O3/c1-9-5-10(2)19(16-9)11-6-17(7-11)13(21)8-18-12(20)3-4-15-14(18)22/h5,11H,3-4,6-8H2,1-2H3,(H,15,22)
• InChIKey: CCIQZSPLUCPBEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione
• IUPAC Traditional name: 3-{2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione
• Synonyms: 3-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-2-oxoethyl}dihydropyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.009962
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4250795
• LogD (pH = 7.4): -1.4224194
• Log P: -1.4223843
• Molar Refractivity: 88.7772 cm^3
• Polarizability: 29.524784 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.85
• LOG S: -1.16
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 3