5-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-N-butylfuran-2-carboxamide

• ChemBase ID: 667428
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c1(oc(C(=O)NCCCC)cc1)c1c2c(nc(c1)N)[nH]cc2
• Canonical SMILES: CCCCNC(=O)c1ccc(o1)c1cc(N)nc2c1cc[nH]2
• InChI: InChI=1S/C16H18N4O2/c1-2-3-7-19-16(21)13-5-4-12(22-13)11-9-14(17)20-15-10(11)6-8-18-15/h4-6,8-9H,2-3,7H2,1H3,(H,19,21)(H3,17,18,20)
• InChIKey: WVTSBUIXPJUYDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.317199
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9233601
• LogD (pH = 7.4): 2.0117579
• Log P: 2.0130174
• Molar Refractivity: 85.2074 cm^3
• Polarizability: 33.13947 Å^3
• Polar Surface Area: 96.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.7
• LOG S: -3.68
• Polar Surface Area: 96.94 Å^2
• Rotatable Bonds: 5