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

• ChemBase ID: 562335
• Molecular Formular: C17H22N6O2S
• Molecular Mass: 374.46058
• Monoisotopic Mass: 374.15249497
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNc2c(c(cc(n2)C)C)C#N)CCC1)C
• Canonical SMILES: N#Cc1c(C)cc(nc1NCc1cc2n(n1)CCCN(C2)S(=O)(=O)C)C
• InChI: InChI=1S/C17H22N6O2S/c1-12-7-13(2)20-17(16(12)9-18)19-10-14-8-15-11-22(26(3,24)25)5-4-6-23(15)21-14/h7-8H,4-6,10-11H2,1-3H3,(H,19,20)
• InChIKey: VHTNOJSUNJDHFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({5-methanesulfonyl-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-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amino]-4,6-dimethylpyridine-3-carbonitrile
• Synonyms: 4,6-dimethyl-2-({[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: 16.281408
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.031317074
• LogD (pH = 7.4): 0.02844868
• Log P: 0.029267695
• Molar Refractivity: 111.9453 cm^3
• Polarizability: 38.00968 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: 1.17
• LOG S: -3.19
• Polar Surface Area: 103.91 Å^2
• Rotatable Bonds: 3