2-ethyl-5-[2-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]pyrimidine

• ChemBase ID: 477411
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C(=O)c1cnc(nc1)CC)C2
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)OC
• InChI: InChI=1S/C20H21N5O2/c1-3-18-21-10-14(11-22-18)20(26)25-9-8-16-17(12-25)24-19(23-16)13-4-6-15(27-2)7-5-13/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,23,24)
• InChIKey: QPSDKGNTLUAQAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 38.96258 Å^3
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.80445
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4785479
• LogD (pH = 7.4): 1.7384372
• Log P: 1.7430935
• Molar Refractivity: 112.7529 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 0.95
• LOG S: -2.66