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

• ChemBase ID: 841336
• Molecular Formular: C15H18N6O2S
• Molecular Mass: 346.40742
• Monoisotopic Mass: 346.12119485
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNc2ncc(C#N)cc2)CCC1)C
• Canonical SMILES: N#Cc1ccc(nc1)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C15H18N6O2S/c1-24(22,23)20-5-2-6-21-14(11-20)7-13(19-21)10-18-15-4-3-12(8-16)9-17-15/h3-4,7,9H,2,5-6,10-11H2,1H3,(H,17,18)
• InChIKey: VRUNIIGUNWJTTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.191467
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.616177
• LogD (pH = 7.4): -0.6155321
• Log P: -0.6155239
• Molar Refractivity: 102.3126 cm^3
• Polarizability: 34.492687 Å^3
• Polar Surface Area: 103.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.41
• LOG S: -2.34
• Polar Surface Area: 103.91 Å^2
• Rotatable Bonds: 3