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

• ChemBase ID: 729463
• Molecular Formular: C17H26N6O
• Molecular Mass: 330.42794
• Monoisotopic Mass: 330.21680948
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC1CCN(C(=O)NCC)CC1)C
• Canonical SMILES: CCNC(=O)N1CCC(CC1)Nc1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C17H26N6O/c1-5-18-17(24)22-8-6-14(7-9-22)20-15-10-11(2)19-16-12(3)13(4)21-23(15)16/h10,14,20H,5-9H2,1-4H3,(H,18,24)
• InChIKey: HKSRIQTWKWKDSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.774413
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.49151492
• LogD (pH = 7.4): 0.4918383
• Log P: 0.49184245
• Molar Refractivity: 105.4892 cm^3
• Polarizability: 35.17243 Å^3
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.44
• LOG S: -3.69
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 3