2-{[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-5-methyl-1,3,4-thiadiazole

• ChemBase ID: 793778
• Molecular Formular: C17H19N5OS
• Molecular Mass: 341.43066
• Monoisotopic Mass: 341.13103125
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)Cc1nnc(s1)C
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)Cc1nnc(s1)C
• InChI: InChI=1S/C17H19N5OS/c1-11-20-21-16(24-11)10-22-7-6-14-15(9-22)19-17(18-14)12-4-3-5-13(8-12)23-2/h3-5,8H,6-7,9-10H2,1-2H3,(H,18,19)
• InChIKey: NZGVTONLXJENCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-5-methyl-1,3,4-thiadiazole
• IUPAC Traditional name: 2-{[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-5-methyl-1,3,4-thiadiazole
• Synonyms: 2-(3-methoxyphenyl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1922655
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.63506806
• LogD (pH = 7.4): 1.15775
• Log P: 1.171682
• Molar Refractivity: 105.6071 cm^3
• Polarizability: 36.27691 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.0
• LOG S: -2.38
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 4