(3S,4S)-N-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-methoxy-1-(propan-2-yl)pyrrolidin-3-amine

• ChemBase ID: 557676
• Molecular Formular: C20H24FN5O
• Molecular Mass: 369.4358632
• Monoisotopic Mass: 369.19648863
• SMILES: c1(n2c(nc(c1)c1c(F)cccc1)ccn2)N[C@H]1CN(C[C@@H]1OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1Nc1cc(nc2n1ncc2)c1ccccc1F)C(C)C
• InChI: InChI=1S/C20H24FN5O/c1-13(2)25-11-17(18(12-25)27-3)24-20-10-16(14-6-4-5-7-15(14)21)23-19-8-9-22-26(19)20/h4-10,13,17-18,24H,11-12H2,1-3H3/t17-,18-/m0/s1
• InChIKey: KEIBFQLCVVFJGN-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-N-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-4-methoxy-1-(propan-2-yl)pyrrolidin-3-amine
• IUPAC Traditional name: (3S,4S)-N-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-isopropyl-4-methoxypyrrolidin-3-amine
• Synonyms: 5-(2-fluorophenyl)-N-[(3S*,4S*)-1-isopropyl-4-methoxy-3-pyrrolidinyl]pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.05267444
• LogD (pH = 7.4): 1.7555588
• Log P: 3.0838807
• Molar Refractivity: 113.8027 cm^3
• Polarizability: 40.34908 Å^3
• Polar Surface Area: 54.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.16
• LOG S: -3.58
• Polar Surface Area: 54.69 Å^2
• Rotatable Bonds: 5