2-[2-(ethylamino)pyrimidin-5-yl]-1H-1,3-benzodiazole-6-carboxylic acid

• ChemBase ID: 782909
• Molecular Formular: C14H13N5O2
• Molecular Mass: 283.28532
• Monoisotopic Mass: 283.10692468
• SMILES: c1(nc2c([nH]1)cc(C(=O)O)cc2)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)c1nc2c([nH]1)cc(cc2)C(=O)O
• InChI: InChI=1S/C14H13N5O2/c1-2-15-14-16-6-9(7-17-14)12-18-10-4-3-8(13(20)21)5-11(10)19-12/h3-7H,2H2,1H3,(H,18,19)(H,20,21)(H,15,16,17)
• InChIKey: LBHVIIYYJPSLRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(ethylamino)pyrimidin-5-yl]-1H-1,3-benzodiazole-6-carboxylic acid
• IUPAC Traditional name: 2-[2-(ethylamino)pyrimidin-5-yl]-3H-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 2-[2-(ethylamino)pyrimidin-5-yl]-1H-benzimidazole-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.010257
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.28778094
• LogD (pH = 7.4): -1.7350574
• Log P: 0.25116032
• Molar Refractivity: 88.879 cm^3
• Polarizability: 30.2762 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.73
• LOG S: -3.6
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 4