N-cyclopropyl-2-[4-({[2-(pyrazin-2-yl)ethyl]carbamoyl}amino)phenyl]acetamide

• ChemBase ID: 606875
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: C(=O)(Nc1ccc(CC(=O)NC2CC2)cc1)NCCc1nccnc1
• Canonical SMILES: O=C(Nc1ccc(cc1)CC(=O)NC1CC1)NCCc1cnccn1
• InChI: InChI=1S/C18H21N5O2/c24-17(22-14-5-6-14)11-13-1-3-15(4-2-13)23-18(25)21-8-7-16-12-19-9-10-20-16/h1-4,9-10,12,14H,5-8,11H2,(H,22,24)(H2,21,23,25)
• InChIKey: ZMICVRGIBNSBJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-[4-({[2-(pyrazin-2-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• IUPAC Traditional name: N-cyclopropyl-2-[4-({[2-(pyrazin-2-yl)ethyl]carbamoyl}amino)phenyl]acetamide
• Synonyms: N-cyclopropyl-2-[4-({[(2-pyrazin-2-ylethyl)amino]carbonyl}amino)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.563441
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.2287415
• LogD (pH = 7.4): 0.22874555
• Log P: 0.22874588
• Molar Refractivity: 94.2081 cm^3
• Polarizability: 35.683365 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.51
• LOG S: -2.55
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 7