2-(methoxymethyl)-5-{[4-(4-methylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrimidine

• ChemBase ID: 373865
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c12C(N(Cc3cnc(nc3)COC)CCc1[nH]cn2)c1ccc(cc1)C
• Canonical SMILES: COCc1ncc(cn1)CN1CCc2c(C1c1ccc(cc1)C)nc[nH]2
• InChI: InChI=1S/C20H23N5O/c1-14-3-5-16(6-4-14)20-19-17(23-13-24-19)7-8-25(20)11-15-9-21-18(12-26-2)22-10-15/h3-6,9-10,13,20H,7-8,11-12H2,1-2H3,(H,23,24)
• InChIKey: QRAPUSCWSNBFKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.938954
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0447446
• LogD (pH = 7.4): 2.0012984
• Log P: 2.062926
• Molar Refractivity: 102.0846 cm^3
• Polarizability: 38.752243 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.47
• LOG S: -2.15
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 5