6-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-3-phenylpyrazolo[1,5-a]pyrimidine

• ChemBase ID: 478487
• Molecular Formular: C21H25N5
• Molecular Mass: 347.4567
• Monoisotopic Mass: 347.21099583
• SMILES: c12c(cnn1cc(cn2)CN1C[C@H]2N(CCC1)CCC2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1cnn2c1ncc(c2)CN1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C21H25N5/c1-2-6-18(7-3-1)20-13-23-26-15-17(12-22-21(20)26)14-24-9-5-11-25-10-4-8-19(25)16-24/h1-3,6-7,12-13,15,19H,4-5,8-11,14,16H2/t19-/m0/s1
• InChIKey: BIJNSIMZGFTTND-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-3-phenylpyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 6-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-ylmethyl]-3-phenylpyrazolo[1,5-a]pyrimidine
• Synonyms: (9aS)-2-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9240975
• LogD (pH = 7.4): -0.32315317
• Log P: 2.6142385
• Molar Refractivity: 115.5792 cm^3
• Polarizability: 41.562237 Å^3
• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.38
• LOG S: -1.9
• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 3