6-methyl-2-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}amino)pyridine-3-carbonitrile

• ChemBase ID: 852626
• Molecular Formular: C15H18N6
• Molecular Mass: 282.34362
• Monoisotopic Mass: 282.15929461
• SMILES: n12c(nnc1CCCCC2)CNc1c(C#N)ccc(n1)C
• Canonical SMILES: N#Cc1ccc(nc1NCc1nnc2n1CCCCC2)C
• InChI: InChI=1S/C15H18N6/c1-11-6-7-12(9-16)15(18-11)17-10-14-20-19-13-5-3-2-4-8-21(13)14/h6-7H,2-5,8,10H2,1H3,(H,17,18)
• InChIKey: MQTALNFPHITYMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}amino)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-methyl-2-({5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}amino)pyridine-3-carbonitrile
• Synonyms: 6-methyl-2-[(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)amino]nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.437688
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.98516804
• LogD (pH = 7.4): 0.99178934
• Log P: 0.9918744
• Molar Refractivity: 83.2668 cm^3
• Polarizability: 29.865921 Å^3
• Polar Surface Area: 79.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.83
• LOG S: -2.23
• Polar Surface Area: 79.42 Å^2
• Rotatable Bonds: 3