2-{[3-({3-[(pyridin-3-yl)amino]propyl}carbamoyl)phenyl]amino}acetic acid

• ChemBase ID: 454460
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: C(=O)(c1cc(NCC(=O)O)ccc1)NCCCNc1cnccc1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)NCCCNc1cccnc1
• InChI: InChI=1S/C17H20N4O3/c22-16(23)12-21-14-5-1-4-13(10-14)17(24)20-9-3-8-19-15-6-2-7-18-11-15/h1-2,4-7,10-11,19,21H,3,8-9,12H2,(H,20,24)(H,22,23)
• InChIKey: LPFXZLZWKWIHLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3217478
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.2916902
• LogD (pH = 7.4): -2.6919346
• Log P: -1.1628692
• Molar Refractivity: 93.3028 cm^3
• Polarizability: 33.883553 Å^3
• Polar Surface Area: 103.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.69
• LOG S: -3.04
• Polar Surface Area: 103.35 Å^2
• Rotatable Bonds: 9