4-({3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-2-ethylpyrimidine

• ChemBase ID: 573839
• Molecular Formular: C16H21N5
• Molecular Mass: 283.37144
• Monoisotopic Mass: 283.1796957
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc(ncc1)CC)C1CC1
• Canonical SMILES: CCc1nccc(n1)CN1CCc2c(C1)c(n[nH]2)C1CC1
• InChI: InChI=1S/C16H21N5/c1-2-15-17-7-5-12(18-15)9-21-8-6-14-13(10-21)16(20-19-14)11-3-4-11/h5,7,11H,2-4,6,8-10H2,1H3,(H,19,20)
• InChIKey: FWLAKOMLPOPXCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-2-ethylpyrimidine
• IUPAC Traditional name: 4-({3-cyclopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-2-ethylpyrimidine
• Synonyms: 3-cyclopropyl-5-[(2-ethylpyrimidin-4-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.696157
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.32988697
• LogD (pH = 7.4): 1.7692261
• Log P: 1.9499606
• Molar Refractivity: 83.5823 cm^3
• Polarizability: 31.33884 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.91
• LOG S: -1.04
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4