2-(6-aminopyridin-3-yl)-2-[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]acetic acid

• ChemBase ID: 633361
• Molecular Formular: C15H15N5O3
• Molecular Mass: 313.3113
• Monoisotopic Mass: 313.11748937
• SMILES: c12c(non1)ccc(c2)CN(C(C(=O)O)c1cnc(N)cc1)C
• Canonical SMILES: Nc1ccc(cn1)C(N(Cc1ccc2c(c1)non2)C)C(=O)O
• InChI: InChI=1S/C15H15N5O3/c1-20(8-9-2-4-11-12(6-9)19-23-18-11)14(15(21)22)10-3-5-13(16)17-7-10/h2-7,14H,8H2,1H3,(H2,16,17)(H,21,22)
• InChIKey: KMCZIKIKDMNWES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-aminopyridin-3-yl)-2-[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]acetic acid
• IUPAC Traditional name: (6-aminopyridin-3-yl)[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]acetic acid
• Synonyms: (6-aminopyridin-3-yl)[(2,1,3-benzoxadiazol-5-ylmethyl)(methyl)amino]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.444676
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.6209145
• LogD (pH = 7.4): -1.5160894
• Log P: -1.5047109
• Molar Refractivity: 83.977 cm^3
• Polarizability: 32.22036 Å^3
• Polar Surface Area: 118.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.82
• LOG S: -5.11
• Polar Surface Area: 118.37 Å^2
• Rotatable Bonds: 5