5-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase ID: 656929
• Molecular Formular: C17H18N6O2S
• Molecular Mass: 370.42882
• Monoisotopic Mass: 370.12119485
• SMILES: n1(c(nc2c1ncc(C(=O)N1Cc3c(sc(c3)C(=O)N)CC1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)N1CCc2c(C1)cc(s2)C(=O)N
• InChI: InChI=1S/C17H18N6O2S/c1-2-23-15-11(21-17(23)19)5-9(7-20-15)16(25)22-4-3-12-10(8-22)6-13(26-12)14(18)24/h5-7H,2-4,8H2,1H3,(H2,18,24)(H2,19,21)
• InChIKey: ODCKISMAHIQDTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-amino-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carbonyl}-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC Traditional name: 5-{2-amino-3-ethylimidazo[4,5-b]pyridine-6-carbonyl}-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• Synonyms: 5-[(2-amino-3-ethyl-3H-imidazo[4,5-b]pyridin-6-yl)carbonyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.432303
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7678182
• LogD (pH = 7.4): 0.8029489
• Log P: 0.80341685
• Molar Refractivity: 99.24 cm^3
• Polarizability: 36.624664 Å^3
• Polar Surface Area: 120.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.76
• LOG S: -3.5
• Polar Surface Area: 120.13 Å^2
• Rotatable Bonds: 3