3-[5-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine

• ChemBase ID: 701139
• Molecular Formular: C18H19N5OS
• Molecular Mass: 353.44136
• Monoisotopic Mass: 353.13103125
• SMILES: c1(C(=O)N2C(c3c([nH]cn3)CC2)c2cnccc2)c(nc(s1)CC)C
• Canonical SMILES: CCc1nc(c(s1)C(=O)N1CCc2c(C1c1cccnc1)nc[nH]2)C
• InChI: InChI=1S/C18H19N5OS/c1-3-14-22-11(2)17(25-14)18(24)23-8-6-13-15(21-10-20-13)16(23)12-5-4-7-19-9-12/h4-5,7,9-10,16H,3,6,8H2,1-2H3,(H,20,21)
• InChIKey: YVTVFJTUKHKNSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine
• IUPAC Traditional name: 3-[5-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine
• Synonyms: 5-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-4-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.331874
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6528471
• LogD (pH = 7.4): 1.1426464
• Log P: 1.1548613
• Molar Refractivity: 96.1251 cm^3
• Polarizability: 36.233387 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.22
• LOG S: -1.59
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3