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

• ChemBase ID: 405266
• Molecular Formular: C16H22N6
• Molecular Mass: 298.38608
• Monoisotopic Mass: 298.19059473
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1c([nH]nc1C)C)CC
• Canonical SMILES: CCc1cc(NCc2c(C)n[nH]c2C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H22N6/c1-6-13-7-15(17-8-14-11(4)19-20-12(14)5)22-16(18-13)9(2)10(3)21-22/h7,17H,6,8H2,1-5H3,(H,19,20)
• InChIKey: TYMFRLLFNCEGIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.045729
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0481787
• LogD (pH = 7.4): 2.0512881
• Log P: 2.051328
• Molar Refractivity: 100.113 cm^3
• Polarizability: 32.41465 Å^3
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.13
• LOG S: -4.05
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 4