N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-ethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 407650
• Molecular Formular: C16H22N6
• Molecular Mass: 298.38608
• Monoisotopic Mass: 298.19059473
• SMILES: n12c(cc(nc1ccn2)CC)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CCc1nc2ccnn2c(c1)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C16H22N6/c1-5-13-10-16(22-15(18-13)6-8-17-22)21(4)9-7-14-11(2)19-20-12(14)3/h6,8,10H,5,7,9H2,1-4H3,(H,19,20)
• InChIKey: SXJNZNJYTDBSQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-ethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-ethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-ethyl-N-methylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.27392
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.32675
• LogD (pH = 7.4): 2.3304164
• Log P: 2.3304634
• Molar Refractivity: 99.4701 cm^3
• Polarizability: 32.49946 Å^3
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.03
• LOG S: -3.96
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 5