1-{[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase ID: 473746
• Molecular Formular: C17H27N5O
• Molecular Mass: 317.42918
• Monoisotopic Mass: 317.22156051
• SMILES: n12c(nc(cc1NCC(CN1CCCC1)O)C(C)C)cc(n2)C
• Canonical SMILES: OC(CN1CCCC1)CNc1cc(nc2n1nc(c2)C)C(C)C
• InChI: InChI=1S/C17H27N5O/c1-12(2)15-9-16(22-17(19-15)8-13(3)20-22)18-10-14(23)11-21-6-4-5-7-21/h8-9,12,14,18,23H,4-7,10-11H2,1-3H3
• InChIKey: HMGGHOGUDFLHGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-({5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-3-(pyrrolidin-1-yl)propan-2-ol
• Synonyms: 1-[(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-3-(1-pyrrolidinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.50934
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.692615
• LogD (pH = 7.4): -0.105330974
• Log P: 1.5154113
• Molar Refractivity: 103.1277 cm^3
• Polarizability: 35.03769 Å^3
• Polar Surface Area: 65.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.06
• LOG S: -3.12
• Polar Surface Area: 65.69 Å^2
• Rotatable Bonds: 6