5-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase ID: 702594
• Molecular Formular: C16H20N8O
• Molecular Mass: 340.383
• Monoisotopic Mass: 340.1760073
• SMILES: c12n(nc(c1)C#N)CCCN(c1nc(nc(c1)N1CCOCC1)N)C2
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)c1cc(nc(n1)N)N1CCOCC1
• InChI: InChI=1S/C16H20N8O/c17-10-12-8-13-11-23(2-1-3-24(13)21-12)15-9-14(19-16(18)20-15)22-4-6-25-7-5-22/h8-9H,1-7,11H2,(H2,18,19,20)
• InChIKey: ZUTJOXAURFKMES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC Traditional name: 5-[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• Synonyms: 5-(2-amino-6-morpholin-4-ylpyrimidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.014864
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.07340571
• LogD (pH = 7.4): 1.1983117
• Log P: 1.2888135
• Molar Refractivity: 107.5669 cm^3
• Polarizability: 34.138817 Å^3
• Polar Surface Area: 109.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.16
• LOG S: -2.94
• Polar Surface Area: 109.12 Å^2
• Rotatable Bonds: 2