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

• ChemBase ID: 475807
• Molecular Formular: C18H28N6O
• Molecular Mass: 344.45452
• Monoisotopic Mass: 344.23245955
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCCN1CC(C(=O)N)CCC1)C
• Canonical SMILES: Cc1cc(NCCCN2CCCC(C2)C(=O)N)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H28N6O/c1-12-10-16(24-18(21-12)13(2)14(3)22-24)20-7-5-9-23-8-4-6-15(11-23)17(19)25/h10,15,20H,4-9,11H2,1-3H3,(H2,19,25)
• InChIKey: BWFQUPVDDRJZDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.05
• Polar Surface Area: 88.55 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 1.57

JChem

• Molar Refractivity: 110.3795 cm^3
• Polarizability: 37.394253 Å^3
• Polar Surface Area: 88.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 16.293606
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8370068
• LogD (pH = 7.4): -1.4146029
• Log P: 0.49188325