4-[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]pyrimidine-5-carboxylic acid

• ChemBase ID: 616172
• Molecular Formular: C13H11N5O3
• Molecular Mass: 285.25814
• Monoisotopic Mass: 285.08618924
• SMILES: c1(c(C(=O)O)cncn1)N(Cc1cc2c(non2)cc1)C
• Canonical SMILES: CN(c1ncncc1C(=O)O)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C13H11N5O3/c1-18(12-9(13(19)20)5-14-7-15-12)6-8-2-3-10-11(4-8)17-21-16-10/h2-5,7H,6H2,1H3,(H,19,20)
• InChIKey: CIVLKKOINZOVAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]pyrimidine-5-carboxylic acid
• Synonyms: 4-[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]pyrimidine-5-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4631288
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.07606145
• LogD (pH = 7.4): -1.4427041
• Log P: 0.3923705
• Molar Refractivity: 75.41 cm^3
• Polarizability: 27.976189 Å^3
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.97
• LOG S: -3.27
• Polar Surface Area: 105.24 Å^2
• Rotatable Bonds: 4