(3S,4S)-4-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-(propan-2-yl)pyrrolidin-3-ol

• ChemBase ID: 400047
• Molecular Formular: C17H27N5O
• Molecular Mass: 317.42918
• Monoisotopic Mass: 317.22156051
• SMILES: n12c(c(c(n2)C)C)nc(cc1N[C@H]1CN(C[C@@H]1O)C(C)C)CC
• Canonical SMILES: CCc1cc(N[C@H]2CN(C[C@@H]2O)C(C)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H27N5O/c1-6-13-7-16(22-17(18-13)11(4)12(5)20-22)19-14-8-21(10(2)3)9-15(14)23/h7,10,14-15,19,23H,6,8-9H2,1-5H3/t14-,15-/m0/s1
• InChIKey: UQSZPXOOZCRAMH-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-(propan-2-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-1-isopropylpyrrolidin-3-ol
• Synonyms: (3S*,4S*)-4-[(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1-isopropylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.178445
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1297104
• LogD (pH = 7.4): 0.62261534
• Log P: 1.7416741
• Molar Refractivity: 102.922 cm^3
• Polarizability: 34.95783 Å^3
• Polar Surface Area: 65.69 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: 2.24
• LOG S: -2.42
• Polar Surface Area: 65.69 Å^2
• Rotatable Bonds: 4