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

• ChemBase ID: 530581
• Molecular Formular: C18H27N5O
• Molecular Mass: 329.43988
• Monoisotopic Mass: 329.22156051
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N1C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCCC1)c1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C18H27N5O/c1-13(2)14-10-18(23-17(20-14)6-7-19-23)22-11-15(16(24)12-22)21-8-4-3-5-9-21/h6-7,10,13,15-16,24H,3-5,8-9,11-12H2,1-2H3/t15-,16-/m0/s1
• InChIKey: AONIXHLZTJZKGT-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(piperidin-1-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-(piperidin-1-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-(5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl)-4-piperidin-1-ylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.168557
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6262036
• LogD (pH = 7.4): 1.0971069
• Log P: 2.3521175
• Molar Refractivity: 105.0732 cm^3
• Polarizability: 36.230576 Å^3
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.65
• LOG S: -2.0
• Polar Surface Area: 56.9 Å^2
• Rotatable Bonds: 3