4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidine

• ChemBase ID: 464530
• Molecular Formular: C15H22N6
• Molecular Mass: 286.37538
• Monoisotopic Mass: 286.19059473
• SMILES: c12c(N3C[C@H]4N(CCC3)CCC4)nc(nc1n(nc2)C)C
• Canonical SMILES: Cc1nc(N2CCCN3[C@H](C2)CCC3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H22N6/c1-11-17-14-13(9-16-19(14)2)15(18-11)21-8-4-7-20-6-3-5-12(20)10-21/h9,12H,3-8,10H2,1-2H3/t12-/m0/s1
• InChIKey: RHHFKTVKSWANCP-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC Traditional name: 4-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-1,6-dimethylpyrazolo[3,4-d]pyrimidine
• Synonyms: (9aS)-2-(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.0958557
• LogD (pH = 7.4): -1.1321628
• Log P: 1.5116079
• Molar Refractivity: 95.3992 cm^3
• Polarizability: 31.653656 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.25
• LOG S: -1.8
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1