1-(methoxymethyl)-N-{2-[(pyridin-3-yl)amino]ethyl}cyclobutane-1-carboxamide

• ChemBase ID: 622272
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: C1(C(=O)NCCNc2cnccc2)(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C14H21N3O2/c1-19-11-14(5-3-6-14)13(18)17-9-8-16-12-4-2-7-15-10-12/h2,4,7,10,16H,3,5-6,8-9,11H2,1H3,(H,17,18)
• InChIKey: LGONKOXMJMGRAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(methoxymethyl)-N-{2-[(pyridin-3-yl)amino]ethyl}cyclobutane-1-carboxamide
• IUPAC Traditional name: 1-(methoxymethyl)-N-[2-(pyridin-3-ylamino)ethyl]cyclobutane-1-carboxamide
• Synonyms: 1-(methoxymethyl)-N-[2-(pyridin-3-ylamino)ethyl]cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.492215
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.11645983
• LogD (pH = 7.4): 0.38756648
• Log P: 0.39294884
• Molar Refractivity: 74.5156 cm^3
• Polarizability: 28.323328 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -1.06
• LOG S: -1.53
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 7