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

• ChemBase ID: 350358
• Molecular Formular: C20H26N6
• Molecular Mass: 350.46064
• Monoisotopic Mass: 350.22189486
• SMILES: c12n(nc(c1)CNc1nc(C#N)ccc1)CCCN(C2)C1CCCCC1
• Canonical SMILES: N#Cc1cccc(n1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H26N6/c21-13-16-6-4-9-20(23-16)22-14-17-12-19-15-25(10-5-11-26(19)24-17)18-7-2-1-3-8-18/h4,6,9,12,18H,1-3,5,7-8,10-11,14-15H2,(H,22,23)
• InChIKey: JKTSWFQIRAXFDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.27223
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.26040646
• LogD (pH = 7.4): 2.034052
• Log P: 2.8476639
• Molar Refractivity: 115.0826 cm^3
• Polarizability: 39.0487 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: 3.03
• LOG S: -3.6
• Polar Surface Area: 69.77 Å^2
• Rotatable Bonds: 4