N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-2,4-dimethylpyrimidine-5-carboxamide

• ChemBase ID: 372595
• Molecular Formular: C15H16N6O
• Molecular Mass: 296.32714
• Monoisotopic Mass: 296.13855916
• SMILES: n1nc2c(n1CCNC(=O)c1c(nc(nc1)C)C)cccc2
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)NCCn1nnc2c1cccc2
• InChI: InChI=1S/C15H16N6O/c1-10-12(9-17-11(2)18-10)15(22)16-7-8-21-14-6-4-3-5-13(14)19-20-21/h3-6,9H,7-8H2,1-2H3,(H,16,22)
• InChIKey: GMRKIBYSPZAJMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-2,4-dimethylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(1,2,3-benzotriazol-1-yl)ethyl]-2,4-dimethylpyrimidine-5-carboxamide
• Synonyms: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-2,4-dimethyl-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.588657
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8849532
• LogD (pH = 7.4): 0.8852125
• Log P: 0.88521606
• Molar Refractivity: 93.2184 cm^3
• Polarizability: 31.623217 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.26
• LOG S: -4.11
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 4