5-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-methylfuran-2-carboxamide

• ChemBase ID: 720318
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: c1(oc(C(=O)NC)cc1)c1c2c(nc(c1)NCCN(C)C)[nH]cc2
• Canonical SMILES: CNC(=O)c1ccc(o1)c1cc(NCCN(C)C)nc2c1cc[nH]2
• InChI: InChI=1S/C17H21N5O2/c1-18-17(23)14-5-4-13(24-14)12-10-15(19-8-9-22(2)3)21-16-11(12)6-7-20-16/h4-7,10H,8-9H2,1-3H3,(H,18,23)(H2,19,20,21)
• InChIKey: RUUALYOVPPYGJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-methylfuran-2-carboxamide
• IUPAC Traditional name: 5-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-methylfuran-2-carboxamide
• Synonyms: 5-(6-{[2-(dimethylamino)ethyl]amino}-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-methyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.244698
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0796783
• LogD (pH = 7.4): -0.39718404
• Log P: 1.0094671
• Molar Refractivity: 94.8463 cm^3
• Polarizability: 36.508068 Å^3
• Polar Surface Area: 86.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.1
• LOG S: -2.53
• Polar Surface Area: 86.19 Å^2
• Rotatable Bonds: 6