6-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-ylmethyl]-3-phenylpyrazolo[1,5-a]pyrimidine

• ChemBase ID: 858491
• Molecular Formular: C19H21N5
• Molecular Mass: 319.40354
• Monoisotopic Mass: 319.1796957
• SMILES: c12c(cnn1cc(cn2)CN1C[C@@H]2[C@H](C1)CNC2)c1ccccc1
• Canonical SMILES: N1C[C@@H]2[C@H](C1)CN(C2)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C19H21N5/c1-2-4-15(5-3-1)18-9-22-24-11-14(6-21-19(18)24)10-23-12-16-7-20-8-17(16)13-23/h1-6,9,11,16-17,20H,7-8,10,12-13H2/t16-,17+
• InChIKey: YWIXADGGMIPTCY-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-ylmethyl]-3-phenylpyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 6-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ylmethyl]-3-phenylpyrazolo[1,5-a]pyrimidine
• Synonyms: 6-[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-ylmethyl]-3-phenylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3958404
• LogD (pH = 7.4): -1.9064527
• Log P: 1.4313698
• Molar Refractivity: 105.7673 cm^3
• Polarizability: 37.869217 Å^3
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.4
• LOG S: -0.86
• Polar Surface Area: 45.46 Å^2
• Rotatable Bonds: 3