N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase ID: 706647
• Molecular Formular: C15H16N6O2
• Molecular Mass: 312.32654
• Monoisotopic Mass: 312.13347378
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1cc2nn[nH]c2cc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C15H16N6O2/c1-9-7-10(2)21(15(23)17-9)6-5-16-14(22)11-3-4-12-13(8-11)19-20-18-12/h3-4,7-8H,5-6H2,1-2H3,(H,16,22)(H,18,19,20)
• InChIKey: CBRNLKLCVRVTBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC Traditional name: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1H-1,2,3-benzotriazole-5-carboxamide
• Synonyms: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-1H-1,2,3-benzotriazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.216737
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.23867698
• LogD (pH = 7.4): 0.1794671
• Log P: 0.23949103
• Molar Refractivity: 86.3353 cm^3
• Polarizability: 32.319347 Å^3
• Polar Surface Area: 103.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.1
• LOG S: -2.87
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 4