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

• ChemBase ID: 732799
• Molecular Formular: C17H26N6O
• Molecular Mass: 330.42794
• Monoisotopic Mass: 330.21680948
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCN1CC(C(=O)N)CCC1)C
• Canonical SMILES: Cc1cc(NCCN2CCCC(C2)C(=O)N)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H26N6O/c1-11-9-15(23-17(20-11)12(2)13(3)21-23)19-6-8-22-7-4-5-14(10-22)16(18)24/h9,14,19H,4-8,10H2,1-3H3,(H2,18,24)
• InChIKey: BKOILYQADHSUQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.113123
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.615295
• LogD (pH = 7.4): -0.9192934
• Log P: 0.4319235
• Molar Refractivity: 105.5141 cm^3
• Polarizability: 35.55581 Å^3
• Polar Surface Area: 88.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.24
• LOG S: -2.67
• Polar Surface Area: 88.55 Å^2
• Rotatable Bonds: 5