2-[({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 784766
• Molecular Formular: C22H30N6
• Molecular Mass: 378.5138
• Monoisotopic Mass: 378.25319499
• SMILES: c12n(nc(c1)CNc1c(c(cc(n1)C)C)C#N)CCCN(C2)C1CCCCC1
• Canonical SMILES: N#Cc1c(C)cc(nc1NCc1cc2n(n1)CCCN(C2)C1CCCCC1)C
• InChI: InChI=1S/C22H30N6/c1-16-11-17(2)25-22(21(16)13-23)24-14-18-12-20-15-27(9-6-10-28(20)26-18)19-7-4-3-5-8-19/h11-12,19H,3-10,14-15H2,1-2H3,(H,24,25)
• InChIKey: HKTPSRRYNCUYDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-[({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]-4,6-dimethylpyridine-3-carbonitrile
• Synonyms: 2-{[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]amino}-4,6-dimethylnicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.28141
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.45921102
• LogD (pH = 7.4): 2.2921798
• Log P: 3.106605
• Molar Refractivity: 125.0873 cm^3
• Polarizability: 42.574314 Å^3
• Polar Surface Area: 69.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.61
• LOG S: -4.3
• Polar Surface Area: 69.77 Å^2
• Rotatable Bonds: 4