6-({1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]azepan-3-yl}amino)pyridine-2-carbonitrile

• ChemBase ID: 555571
• Molecular Formular: C17H21N5O3S
• Molecular Mass: 375.44534
• Monoisotopic Mass: 375.13651056
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(Nc2nc(C#N)ccc2)CCCC1
• Canonical SMILES: N#Cc1cccc(n1)NC1CCCCN(C1)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C17H21N5O3S/c1-12-17(13(2)25-21-12)26(23,24)22-9-4-3-6-15(11-22)20-16-8-5-7-14(10-18)19-16/h5,7-8,15H,3-4,6,9,11H2,1-2H3,(H,19,20)
• InChIKey: FXKJSOXCMULGPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]azepan-3-yl}amino)pyridine-2-carbonitrile
• IUPAC Traditional name: 6-{[1-(dimethyl-1,2-oxazol-4-ylsulfonyl)azepan-3-yl]amino}pyridine-2-carbonitrile
• Synonyms: 6-({1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]azepan-3-yl}amino)pyridine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.573883
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.525036
• LogD (pH = 7.4): 1.5254639
• Log P: 1.5254694
• Molar Refractivity: 98.7937 cm^3
• Polarizability: 37.20088 Å^3
• Polar Surface Area: 112.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.28
• LOG S: -4.15
• Polar Surface Area: 112.12 Å^2
• Rotatable Bonds: 3