2-{6-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 684465
• Molecular Formular: C17H14N6OS
• Molecular Mass: 350.39766
• Monoisotopic Mass: 350.0949801
• SMILES: n1c(csc1c1c2c(nc(c1)NCc1ccncc1)[nH]cc2)C(=O)N
• Canonical SMILES: NC(=O)c1csc(n1)c1cc(NCc2ccncc2)nc2c1cc[nH]2
• InChI: InChI=1S/C17H14N6OS/c18-15(24)13-9-25-17(22-13)12-7-14(23-16-11(12)3-6-20-16)21-8-10-1-4-19-5-2-10/h1-7,9H,8H2,(H2,18,24)(H2,20,21,23)
• InChIKey: BRDQHCNQFUJHRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-{6-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,3-thiazole-4-carboxamide
• Synonyms: 2-{6-[(pyridin-4-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.194047
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.582606
• LogD (pH = 7.4): 1.7139608
• Log P: 1.7158874
• Molar Refractivity: 106.9196 cm^3
• Polarizability: 36.55654 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.5
• LOG S: -1.74
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 5