4-[5-(pyrimidin-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine

• ChemBase ID: 359836
• Molecular Formular: C16H20N6O2
• Molecular Mass: 328.369
• Monoisotopic Mass: 328.16477391
• SMILES: c1(nn2c(c1)CN(c1ncccn1)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)c1ncccn1)N1CCOCC1
• InChI: InChI=1S/C16H20N6O2/c23-15(20-7-9-24-10-8-20)14-11-13-12-21(5-2-6-22(13)19-14)16-17-3-1-4-18-16/h1,3-4,11H,2,5-10,12H2
• InChIKey: ABNVLUIHYPVFSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.26072866
• LogD (pH = 7.4): 0.26265216
• Log P: 0.26267672
• Molar Refractivity: 100.9611 cm^3
• Polarizability: 32.874554 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.18
• LOG S: -2.75
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 2