[(1R,2S)-2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)cyclopentyl]methanol

• ChemBase ID: 727424
• Molecular Formular: C16H24N4O
• Molecular Mass: 288.38796
• Monoisotopic Mass: 288.19501141
• SMILES: n12c(c(c(n2)C)C)nc(cc1N[C@@H]1[C@H](CO)CCC1)CC
• Canonical SMILES: OC[C@@H]1CCC[C@@H]1Nc1cc(CC)nc2n1nc(c2C)C
• InChI: InChI=1S/C16H24N4O/c1-4-13-8-15(18-14-7-5-6-12(14)9-21)20-16(17-13)10(2)11(3)19-20/h8,12,14,18,21H,4-7,9H2,1-3H3/t12-,14-/m0/s1
• InChIKey: BKIHZVFZVJWAAU-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,2S)-2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)cyclopentyl]methanol
• IUPAC Traditional name: [(1R,2S)-2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)cyclopentyl]methanol
• Synonyms: {(1R*,2S*)-2-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]cyclopentyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.422301
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0159717
• LogD (pH = 7.4): 2.016288
• Log P: 2.016292
• Molar Refractivity: 94.7865 cm^3
• Polarizability: 31.589989 Å^3
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.75
• LOG S: -3.65
• Polar Surface Area: 62.45 Å^2
• Rotatable Bonds: 4