3-{[methyl({[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}pyridin-2-amine

• ChemBase ID: 370882
• Molecular Formular: C16H17N5O
• Molecular Mass: 295.33908
• Monoisotopic Mass: 295.14331019
• SMILES: n1c(cc(o1)CN(Cc1c(nccc1)N)C)c1ncccc1
• Canonical SMILES: CN(Cc1cccnc1N)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C16H17N5O/c1-21(10-12-5-4-8-19-16(12)17)11-13-9-15(20-22-13)14-6-2-3-7-18-14/h2-9H,10-11H2,1H3,(H2,17,19)
• InChIKey: DQMARKITTKDZQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[methyl({[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}pyridin-2-amine
• IUPAC Traditional name: 3-{[methyl({[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}pyridin-2-amine
• Synonyms: 3-({methyl[(3-pyridin-2-ylisoxazol-5-yl)methyl]amino}methyl)pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.09459152
• LogD (pH = 7.4): 1.4946046
• Log P: 1.6727749
• Molar Refractivity: 85.6251 cm^3
• Polarizability: 33.26217 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.36
• LOG S: -0.65
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 5