6-[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 779568
• Molecular Formular: C17H24N6O4
• Molecular Mass: 376.41026
• Monoisotopic Mass: 376.18590328
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2n(c(=O)n(c(=O)c2)C)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C17H24N6O4/c1-5-23-14(18-21(4)17(23)27)11-7-6-8-22(10-11)15(25)12-9-13(24)20(3)16(26)19(12)2/h9,11H,5-8,10H2,1-4H3
• InChIKey: CVAWYDQWPKGTAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-[3-(4-ethyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• Synonyms: 6-{[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}-1,3-dimethylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.44323772
• LogD (pH = 7.4): -0.44323736
• Log P: -0.44323736
• Molar Refractivity: 97.9754 cm^3
• Polarizability: 36.462383 Å^3
• Polar Surface Area: 96.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.66
• LOG S: -1.84
• Polar Surface Area: 104.13 Å^2
• Rotatable Bonds: 3