(1R,3R)-N1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine

• ChemBase ID: 766698
• Molecular Formular: C17H18FN5
• Molecular Mass: 311.3567232
• Monoisotopic Mass: 311.15462382
• SMILES: c1(n2c(nc(c1)c1c(F)cccc1)ccn2)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)Nc1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C17H18FN5/c18-14-4-2-1-3-13(14)15-10-17(21-12-6-5-11(19)9-12)23-16(22-15)7-8-20-23/h1-4,7-8,10-12,21H,5-6,9,19H2/t11-,12-/m1/s1
• InChIKey: ROOGYLIVOAVNJQ-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R)-N1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine
• IUPAC Traditional name: (1R,3R)-N1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]cyclopentane-1,3-diamine
• Synonyms: (1R*,3R*)-N-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1,3-cyclopentanediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.84122455
• LogD (pH = 7.4): -0.3262094
• Log P: 2.179127
• Molar Refractivity: 97.8979 cm^3
• Polarizability: 34.131947 Å^3
• Polar Surface Area: 68.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.69
• LOG S: -2.76
• Polar Surface Area: 68.24 Å^2
• Rotatable Bonds: 3