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

• ChemBase ID: 738631
• Molecular Formular: C15H23N5O
• Molecular Mass: 289.37602
• Monoisotopic Mass: 289.19026038
• SMILES: n12c(c(c(n2)C)C)nc(cc1NC(C(=O)N)CCCC)C
• Canonical SMILES: CCCCC(C(=O)N)Nc1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C15H23N5O/c1-5-6-7-12(14(16)21)18-13-8-9(2)17-15-10(3)11(4)19-20(13)15/h8,12,18H,5-7H2,1-4H3,(H2,16,21)
• InChIKey: WZTUHVANSASVBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)hexanamide
• IUPAC Traditional name: 2-({2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)hexanamide
• Synonyms: N~2~-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)norleucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.840496
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6423447
• LogD (pH = 7.4): 1.6426641
• Log P: 1.6426681
• Molar Refractivity: 93.5716 cm^3
• Polarizability: 31.074015 Å^3
• Polar Surface Area: 85.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.96
• LOG S: -3.84
• Polar Surface Area: 85.31 Å^2
• Rotatable Bonds: 6