3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine

• ChemBase ID: 322808
• Molecular Formular: C15H18N6
• Molecular Mass: 282.34362
• Monoisotopic Mass: 282.15929461
• SMILES: c12n(ncc1CN1Cc3c([nH]cn3)CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C15H18N6/c1-10-5-11(2)21-15(19-10)12(6-18-21)7-20-4-3-13-14(8-20)17-9-16-13/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)
• InChIKey: SXEDSCWWRGBDSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine
• IUPAC Traditional name: 3-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-5,7-dimethylpyrazolo[1,5-a]pyrimidine
• Synonyms: 5-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0442705
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3207127
• LogD (pH = 7.4): 0.1451154
• Log P: 0.34396404
• Molar Refractivity: 92.4002 cm^3
• Polarizability: 30.402512 Å^3
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.13
• LOG S: -1.67
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 2