2-{6-hydroxy-4-[2-(methylamino)pyridine-4-carbonyl]-1,4-diazepan-1-yl}acetic acid

• ChemBase ID: 817682
• Molecular Formular: C14H20N4O4
• Molecular Mass: 308.333
• Monoisotopic Mass: 308.14845514
• SMILES: N1(C(=O)c2cc(ncc2)NC)CC(CN(CC(=O)O)CC1)O
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCN(CC(C1)O)CC(=O)O
• InChI: InChI=1S/C14H20N4O4/c1-15-12-6-10(2-3-16-12)14(22)18-5-4-17(9-13(20)21)7-11(19)8-18/h2-3,6,11,19H,4-5,7-9H2,1H3,(H,15,16)(H,20,21)
• InChIKey: FKJGTAKRKQCUKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-hydroxy-4-[2-(methylamino)pyridine-4-carbonyl]-1,4-diazepan-1-yl}acetic acid
• IUPAC Traditional name: {6-hydroxy-4-[2-(methylamino)pyridine-4-carbonyl]-1,4-diazepan-1-yl}acetic acid
• Synonyms: {6-hydroxy-4-[2-(methylamino)isonicotinoyl]-1,4-diazepan-1-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.9952681
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.9893343
• LogD (pH = 7.4): -3.9846373
• Log P: -3.934944
• Molar Refractivity: 81.3774 cm^3
• Polarizability: 30.169806 Å^3
• Polar Surface Area: 106.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.84
• LOG S: -4.11
• Polar Surface Area: 106.0 Å^2
• Rotatable Bonds: 4