ethyl 4-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidine-1-carboxylate

• ChemBase ID: 781637
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC1CCN(C(=O)OCC)CC1)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)Nc1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C17H25N5O2/c1-5-24-17(23)21-8-6-14(7-9-21)19-15-10-11(2)18-16-12(3)13(4)20-22(15)16/h10,14,19H,5-9H2,1-4H3
• InChIKey: INRSFECQTHMNSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)piperidine-1-carboxylate
• Synonyms: ethyl 4-[(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2206757
• LogD (pH = 7.4): 1.2209989
• Log P: 1.221003
• Molar Refractivity: 103.5394 cm^3
• Polarizability: 34.739914 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.47
• LOG S: -3.73
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 4