1-[2-({2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl}formamido)ethyl]piperidine-3-carboxamide

• ChemBase ID: 550567
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCCN1CC(C(=O)N)CCC1)C
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1cc(C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C17H24N6O2/c1-11-8-15-20-14(9-12(2)23(15)21-11)17(25)19-5-7-22-6-3-4-13(10-22)16(18)24/h8-9,13H,3-7,10H2,1-2H3,(H2,18,24)(H,19,25)
• InChIKey: BTRCYJQGYUJSFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl}formamido)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-({2,7-dimethylpyrazolo[1,5-a]pyrimidin-5-yl}formamido)ethyl]piperidine-3-carboxamide
• Synonyms: N-{2-[3-(aminocarbonyl)piperidin-1-yl]ethyl}-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.152533
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6133072
• LogD (pH = 7.4): -0.84576344
• Log P: -0.115209185
• Molar Refractivity: 105.1871 cm^3
• Polarizability: 35.532566 Å^3
• Polar Surface Area: 105.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.76
• LOG S: -2.37
• Polar Surface Area: 105.62 Å^2
• Rotatable Bonds: 5