5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole

• ChemBase ID: 828631
• Molecular Formular: C15H19N5OS
• Molecular Mass: 317.40926
• Monoisotopic Mass: 317.13103125
• SMILES: c1(C(=O)N2Cc3c([nH]cn3)CC2)sc(nc1)CN1CCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C15H19N5OS/c21-15(20-6-3-11-12(8-20)18-10-17-11)13-7-16-14(22-13)9-19-4-1-2-5-19/h7,10H,1-6,8-9H2,(H,17,18)
• InChIKey: XKCCDAAOCZBAEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.444678
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6812688
• LogD (pH = 7.4): -0.16809137
• Log P: -0.09850572
• Molar Refractivity: 85.6757 cm^3
• Polarizability: 32.20535 Å^3
• Polar Surface Area: 65.12 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: -0.49
• LOG S: -2.4
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3