5-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase ID: 474686
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c12c(c(nc(n1)C)C)CC(O2)CN1Cc2nc([nH]c2CC1)c1ccccc1
• Canonical SMILES: Cc1nc2OC(Cc2c(n1)C)CN1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C21H23N5O/c1-13-17-10-16(27-21(17)23-14(2)22-13)11-26-9-8-18-19(12-26)25-20(24-18)15-6-4-3-5-7-15/h3-7,16H,8-12H2,1-2H3,(H,24,25)
• InChIKey: JVNAYIWTVNZGFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC Traditional name: 5-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• Synonyms: 2,4-dimethyl-6-[(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)methyl]-5,6-dihydrofuro[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.256275
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4813687
• LogD (pH = 7.4): 2.676886
• Log P: 2.7658453
• Molar Refractivity: 115.1581 cm^3
• Polarizability: 40.37883 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.61
• LOG S: -3.06
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 3