5-ethyl-N-(1H-imidazol-2-ylmethyl)-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 703024
• Molecular Formular: C14H18N6
• Molecular Mass: 270.33292
• Monoisotopic Mass: 270.15929461
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1ncc[nH]1)CC
• Canonical SMILES: CCc1cc(NCc2[nH]ccn2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C14H18N6/c1-4-11-7-13(17-8-12-15-5-6-16-12)20-14(18-11)9(2)10(3)19-20/h5-7,17H,4,8H2,1-3H3,(H,15,16)
• InChIKey: QYTLRVDCEOBDGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-(1H-imidazol-2-ylmethyl)-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 5-ethyl-N-(1H-imidazol-2-ylmethyl)-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 5-ethyl-N-(1H-imidazol-2-ylmethyl)-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Log P: 1.3709089
• Molar Refractivity: 88.9662 cm^3
• Polarizability: 28.901363 Å^3
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.614613
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.73654413
• LogD (pH = 7.4): 1.3458035

供应商提供(Chembridge)

• Log P: 1.69
• LOG S: -2.62
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2