(3S,4S)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase ID: 401403
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c12c(cnn1cc(cn2)CN1C[C@@H]([C@H](C1)O)N1CCCC1)c1ccccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C21H25N5O/c27-20-15-24(14-19(20)25-8-4-5-9-25)12-16-10-22-21-18(11-23-26(21)13-16)17-6-2-1-3-7-17/h1-3,6-7,10-11,13,19-20,27H,4-5,8-9,12,14-15H2/t19-,20-/m0/s1
• InChIKey: GYRFMTQQJCYHGM-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• Synonyms: (3'S*,4'S*)-1'-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-1,3'-bipyrrolidin-4'-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.185021
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3789326
• LogD (pH = 7.4): 0.16661233
• Log P: 1.9239439
• Molar Refractivity: 116.6763 cm^3
• Polarizability: 42.14662 Å^3
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.03
• LOG S: -0.87
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 4