2-{[2-({2-[(4-methylpyridin-2-yl)amino]ethyl}carbamoyl)phenyl]amino}acetic acid

• ChemBase ID: 723965
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: c1(C(=O)NCCNc2nccc(c2)C)c(NCC(=O)O)cccc1
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)NCCNc1nccc(c1)C
• InChI: InChI=1S/C17H20N4O3/c1-12-6-7-18-15(10-12)19-8-9-20-17(24)13-4-2-3-5-14(13)21-11-16(22)23/h2-7,10,21H,8-9,11H2,1H3,(H,18,19)(H,20,24)(H,22,23)
• InChIKey: IPAVYYLVWZEJPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-({2-[(4-methylpyridin-2-yl)amino]ethyl}carbamoyl)phenyl]amino}acetic acid
• IUPAC Traditional name: {[2-({2-[(4-methylpyridin-2-yl)amino]ethyl}carbamoyl)phenyl]amino}acetic acid
• Synonyms: ({2-[({2-[(4-methylpyridin-2-yl)amino]ethyl}amino)carbonyl]phenyl}amino)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9643543
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.099552915
• LogD (pH = 7.4): -0.18640092
• Log P: 0.08757229
• Molar Refractivity: 93.7921 cm^3
• Polarizability: 33.80841 Å^3
• Polar Surface Area: 103.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 2.23
• LOG S: -3.5
• Polar Surface Area: 103.35 Å^2
• Rotatable Bonds: 8