1-{2-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one

• ChemBase ID: 830414
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(C(=O)Cn2c(=O)nccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(C)(C)C)Cn1cccnc1=O
• InChI: InChI=1S/C17H24N6O2/c1-17(2,3)14-11-23(20-19-14)13-5-9-21(10-6-13)15(24)12-22-8-4-7-18-16(22)25/h4,7-8,11,13H,5-6,9-10,12H2,1-3H3
• InChIKey: AQQDMFOYKOTBEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-{2-[4-(4-tert-butyl-1,2,3-triazol-1-yl)piperidin-1-yl]-2-oxoethyl}pyrimidin-2-one
• Synonyms: 1-{2-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-oxoethyl}pyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.23637
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.4834322
• LogD (pH = 7.4): 0.4834357
• Log P: 0.48343572
• Molar Refractivity: 104.751 cm^3
• Polarizability: 35.29987 Å^3
• Polar Surface Area: 83.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.52
• LOG S: -2.58
• Polar Surface Area: 85.91 Å^2
• Rotatable Bonds: 4