(3S,4S)-N-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-methoxypyrrolidin-3-amine

• ChemBase ID: 528725
• Molecular Formular: C13H19N5O
• Molecular Mass: 261.32286
• Monoisotopic Mass: 261.15896025
• SMILES: c1(n2c(nc(c1)CC)ccn2)N[C@@H]1[C@H](CNC1)OC
• Canonical SMILES: CO[C@H]1CNC[C@@H]1Nc1cc(CC)nc2n1ncc2
• InChI: InChI=1S/C13H19N5O/c1-3-9-6-13(18-12(16-9)4-5-15-18)17-10-7-14-8-11(10)19-2/h4-6,10-11,14,17H,3,7-8H2,1-2H3/t10-,11-/m0/s1
• InChIKey: ROTOKNAMLGDVBL-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-N-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-methoxypyrrolidin-3-amine
• IUPAC Traditional name: (3S,4S)-N-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-methoxypyrrolidin-3-amine
• Synonyms: 5-ethyl-N-[(3S,4S)-4-methoxy-3-pyrrolidinyl]pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6069632
• LogD (pH = 7.4): -1.6190816
• Log P: 0.58357805
• Molar Refractivity: 83.5784 cm^3
• Polarizability: 27.833021 Å^3
• Polar Surface Area: 63.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.56
• LOG S: -0.58
• Polar Surface Area: 63.48 Å^2
• Rotatable Bonds: 4