5-({2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase ID: 454780
• Molecular Formular: C15H15N5O3S
• Molecular Mass: 345.3763
• Monoisotopic Mass: 345.08956037
• SMILES: n12c(nc(cc1=O)CN1C(Cc3c(nc[nH]3)C1)C(=O)O)sc(c2)C
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1Cc1cc(=O)n2c(n1)sc(c2)C
• InChI: InChI=1S/C15H15N5O3S/c1-8-4-20-13(21)2-9(18-15(20)24-8)5-19-6-11-10(16-7-17-11)3-12(19)14(22)23/h2,4,7,12H,3,5-6H2,1H3,(H,16,17)(H,22,23)
• InChIKey: VEEURPRTNGEGAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC Traditional name: 5-({2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• Synonyms: 5-[(2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.91334397
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3712083
• LogD (pH = 7.4): -2.4474597
• Log P: -1.3860224
• Molar Refractivity: 90.8032 cm^3
• Polarizability: 33.71797 Å^3
• Polar Surface Area: 101.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.81
• LOG S: -4.41
• Polar Surface Area: 103.59 Å^2
• Rotatable Bonds: 3