2-ethyl-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyrimidine

• ChemBase ID: 861620
• Molecular Formular: C12H15N5
• Molecular Mass: 229.281
• Monoisotopic Mass: 229.13274551
• SMILES: c12C(c3cnc(nc3)CC)NCCc2[nH]cn1
• Canonical SMILES: CCc1ncc(cn1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C12H15N5/c1-2-10-14-5-8(6-15-10)11-12-9(3-4-13-11)16-7-17-12/h5-7,11,13H,2-4H2,1H3,(H,16,17)
• InChIKey: DHLRPPQQCDMQHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyrimidine
• IUPAC Traditional name: 2-ethyl-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}pyrimidine
• Synonyms: 4-(2-ethylpyrimidin-5-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.942646
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0193653
• LogD (pH = 7.4): 0.17512573
• Log P: 0.30786216
• Molar Refractivity: 65.3096 cm^3
• Polarizability: 24.78919 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.67
• LOG S: -0.6
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 2