(3S,4S)-4-(morpholin-4-yl)-1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-ol

• ChemBase ID: 472837
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N1C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)c1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C17H25N5O2/c1-12(2)13-9-17(22-16(19-13)3-4-18-22)21-10-14(15(23)11-21)20-5-7-24-8-6-20/h3-4,9,12,14-15,23H,5-8,10-11H2,1-2H3/t14-,15-/m0/s1
• InChIKey: SCQQWQSTCYIXGF-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(morpholin-4-yl)-1-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-{5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}-4-(morpholin-4-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-(5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl)-4-(4-morpholinyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.168267
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.2855723
• LogD (pH = 7.4): 1.2367796
• Log P: 1.283251
• Molar Refractivity: 102.0057 cm^3
• Polarizability: 35.09903 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.01
• LOG S: -0.6
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 3