N-methyl-3-({[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amino}methyl)pyridin-2-amine

• ChemBase ID: 720915
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: n1c(noc1CN(Cc1c(nccc1)NC)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(Cc1cccnc1NC)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H21N5O/c1-3-12-24(13-16-10-7-11-21-18(16)20-2)14-17-22-19(23-25-17)15-8-5-4-6-9-15/h3-11H,1,12-14H2,2H3,(H,20,21)
• InChIKey: PNZAQYDWZFCVIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-({[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amino}methyl)pyridin-2-amine
• IUPAC Traditional name: N-methyl-3-({[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl](prop-2-en-1-yl)amino}methyl)pyridin-2-amine
• Synonyms: 3-({allyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-N-methylpyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9667683
• LogD (pH = 7.4): 3.636631
• Log P: 3.6532521
• Molar Refractivity: 112.0806 cm^3
• Polarizability: 37.886456 Å^3
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.94
• LOG S: -3.15
• Polar Surface Area: 67.08 Å^2
• Rotatable Bonds: 8