[(2S,4R)-1-methyl-4-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)pyrrolidin-2-yl]methanol

• ChemBase ID: 373074
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N[C@@H]1C[C@H](N(C1)C)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)Nc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C18H21N5O/c1-22-11-14(9-15(22)12-24)20-18-10-16(13-5-3-2-4-6-13)21-17-7-8-19-23(17)18/h2-8,10,14-15,20,24H,9,11-12H2,1H3/t14-,15+/m1/s1
• InChIKey: JQMIOHWKYCZPCF-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R)-1-methyl-4-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S,4R)-1-methyl-4-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)pyrrolidin-2-yl]methanol
• Synonyms: {(2S,4R)-1-methyl-4-[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]pyrrolidin-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.110328
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.299044
• LogD (pH = 7.4): 0.45047018
• Log P: 1.5846289
• Molar Refractivity: 104.5331 cm^3
• Polarizability: 36.94983 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: 2.21
• LOG S: -2.44
• Polar Surface Area: 65.69 Å^2
• Rotatable Bonds: 4