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

• ChemBase ID: 782635
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: c12n(nc(c1)CNc1nccc(C#N)c1)CCCN(C2)C(=O)C
• Canonical SMILES: N#Cc1ccnc(c1)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C16H18N6O/c1-12(23)21-5-2-6-22-15(11-21)8-14(20-22)10-19-16-7-13(9-17)3-4-18-16/h3-4,7-8H,2,5-6,10-11H2,1H3,(H,18,19)
• InChIKey: DXYIHQXWTQGTDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.029934
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.11085009
• LogD (pH = 7.4): -0.110566296
• Log P: -0.110562675
• Molar Refractivity: 98.7116 cm^3
• Polarizability: 32.188198 Å^3
• Polar Surface Area: 86.84 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: 0.39
• LOG S: -2.06
• Polar Surface Area: 86.84 Å^2
• Rotatable Bonds: 3