[(2R)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-2-yl]methanol

• ChemBase ID: 761641
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c12c(cnn1cc(cn2)CN1[C@@H](CO)CCC1)c1ccccc1
• Canonical SMILES: OC[C@H]1CCCN1Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C18H20N4O/c23-13-16-7-4-8-21(16)11-14-9-19-18-17(10-20-22(18)12-14)15-5-2-1-3-6-15/h1-3,5-6,9-10,12,16,23H,4,7-8,11,13H2/t16-/m1/s1
• InChIKey: FDIPUKKSQVHJCK-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2R)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)pyrrolidin-2-yl]methanol
• Synonyms: {(2R)-1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]pyrrolidin-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112012
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6710144
• LogD (pH = 7.4): 1.1021963
• Log P: 2.0170572
• Molar Refractivity: 100.956 cm^3
• Polarizability: 35.82424 Å^3
• Polar Surface Area: 53.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.08
• LOG S: -1.36
• Polar Surface Area: 53.66 Å^2
• Rotatable Bonds: 4