2-[(prop-2-en-1-yl)amino]-N-{3-[(pyridin-3-yl)amino]propyl}benzamide

• ChemBase ID: 708469
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: c1(C(=O)NCCCNc2cnccc2)c(NCC=C)cccc1
• Canonical SMILES: C=CCNc1ccccc1C(=O)NCCCNc1cccnc1
• InChI: InChI=1S/C18H22N4O/c1-2-10-21-17-9-4-3-8-16(17)18(23)22-13-6-12-20-15-7-5-11-19-14-15/h2-5,7-9,11,14,20-21H,1,6,10,12-13H2,(H,22,23)
• InChIKey: IPNFUXWWZSDEFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(prop-2-en-1-yl)amino]-N-{3-[(pyridin-3-yl)amino]propyl}benzamide
• IUPAC Traditional name: 2-(prop-2-en-1-ylamino)-N-[3-(pyridin-3-ylamino)propyl]benzamide
• Synonyms: 2-(allylamino)-N-[3-(pyridin-3-ylamino)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.356363
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7086053
• LogD (pH = 7.4): 2.0119803
• Log P: 2.0183764
• Molar Refractivity: 96.3809 cm^3
• Polarizability: 34.946636 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.4
• LOG S: -4.37
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 9