2-{[3-({2-[(3-methylpyridin-2-yl)amino]ethyl}carbamoyl)phenyl]amino}acetic acid

• ChemBase ID: 463938
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: C(=O)(c1cc(NCC(=O)O)ccc1)NCCNc1ncccc1C
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)NCCNc1ncccc1C
• InChI: InChI=1S/C17H20N4O3/c1-12-4-3-7-18-16(12)19-8-9-20-17(24)13-5-2-6-14(10-13)21-11-15(22)23/h2-7,10,21H,8-9,11H2,1H3,(H,18,19)(H,20,24)(H,22,23)
• InChIKey: OENOMYLKCPAMIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-({2-[(3-methylpyridin-2-yl)amino]ethyl}carbamoyl)phenyl]amino}acetic acid
• IUPAC Traditional name: {[3-({2-[(3-methylpyridin-2-yl)amino]ethyl}carbamoyl)phenyl]amino}acetic acid
• Synonyms: ({3-[({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)carbonyl]phenyl}amino)acetic acid

CALCULATED PROPERTIES

JChem

• Polarizability: 33.808876 Å^3
• Polar Surface Area: 103.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 2.321786
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.6061005
• LogD (pH = 7.4): -1.0065992
• Log P: -0.58474386
• Molar Refractivity: 93.7921 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 103.35 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 4
• Log P: 1.83
• LOG S: -3.16