4-{[5-(2-amino-6-methylpyrimidin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}piperazin-2-one

• ChemBase ID: 651682
• Molecular Formular: C17H24N8O
• Molecular Mass: 356.42546
• Monoisotopic Mass: 356.20730743
• SMILES: c12n(nc(c1)CN1CC(=O)NCC1)CCCN(c1nc(nc(c1)C)N)C2
• Canonical SMILES: O=C1NCCN(C1)Cc1nn2c(c1)CN(CCC2)c1cc(C)nc(n1)N
• InChI: InChI=1S/C17H24N8O/c1-12-7-15(21-17(18)20-12)24-4-2-5-25-14(10-24)8-13(22-25)9-23-6-3-19-16(26)11-23/h7-8H,2-6,9-11H2,1H3,(H,19,26)(H2,18,20,21)
• InChIKey: LXUVTYQBINHQQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(2-amino-6-methylpyrimidin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}piperazin-2-one
• IUPAC Traditional name: 4-{[5-(2-amino-6-methylpyrimidin-4-yl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}piperazin-2-one
• Synonyms: 4-{[5-(2-amino-6-methyl-4-pyrimidinyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.751267
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.4361925
• LogD (pH = 7.4): -1.2290559
• Log P: -0.55970335
• Molar Refractivity: 111.8472 cm^3
• Polarizability: 36.78459 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.9
• LOG S: -1.49
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 3