1-tert-butyl-4-({methyl[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)pyrrolidin-2-one

• ChemBase ID: 383240
• Molecular Formular: C20H31N5O
• Molecular Mass: 357.49304
• Monoisotopic Mass: 357.25286064
• SMILES: n12c(nc(cc1N(CC1CN(C(=O)C1)C(C)(C)C)C)C(C)C)cc(n2)C
• Canonical SMILES: O=C1CC(CN1C(C)(C)C)CN(c1cc(nc2n1nc(c2)C)C(C)C)C
• InChI: InChI=1S/C20H31N5O/c1-13(2)16-10-18(25-17(21-16)8-14(3)22-25)23(7)11-15-9-19(26)24(12-15)20(4,5)6/h8,10,13,15H,9,11-12H2,1-7H3
• InChIKey: CJVDIQDYKVJDBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-4-({methyl[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}methyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-tert-butyl-4-[({5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}(methyl)amino)methyl]pyrrolidin-2-one
• Synonyms: 1-tert-butyl-4-{[(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)(methyl)amino]methyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.542654
• LogD (pH = 7.4): 2.5430198
• Log P: 2.5430243
• Molar Refractivity: 114.8403 cm^3
• Polarizability: 39.62415 Å^3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.14
• LOG S: -4.49
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 5