N-{3-[({2-[(pyridin-3-yl)amino]ethyl}carbamoyl)amino]phenyl}cyclopentanecarboxamide

• ChemBase ID: 675093
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: C(=O)(Nc1cc(NC(=O)NCCNc2cnccc2)ccc1)C1CCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)C1CCCC1)NCCNc1cccnc1
• InChI: InChI=1S/C20H25N5O2/c26-19(15-5-1-2-6-15)24-16-7-3-8-17(13-16)25-20(27)23-12-11-22-18-9-4-10-21-14-18/h3-4,7-10,13-15,22H,1-2,5-6,11-12H2,(H,24,26)(H2,23,25,27)
• InChIKey: NLYKSQNEQVPZIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[({2-[(pyridin-3-yl)amino]ethyl}carbamoyl)amino]phenyl}cyclopentanecarboxamide
• IUPAC Traditional name: N-[3-({[2-(pyridin-3-ylamino)ethyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• Synonyms: N-{3-[({[2-(pyridin-3-ylamino)ethyl]amino}carbonyl)amino]phenyl}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.158372
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.7881851
• LogD (pH = 7.4): 2.0591774
• Log P: 2.0645573
• Molar Refractivity: 108.0845 cm^3
• Polarizability: 39.54235 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 1.43
• LOG S: -3.1
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 7