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

• ChemBase ID: 355394
• Molecular Formular: C14H13ClN4O2
• Molecular Mass: 304.73162
• Monoisotopic Mass: 304.07270336
• SMILES: c12c(c(cc(n1)NCc1oc(C(=O)NC)cc1)Cl)cc[nH]2
• Canonical SMILES: CNC(=O)c1ccc(o1)CNc1cc(Cl)c2c(n1)[nH]cc2
• InChI: InChI=1S/C14H13ClN4O2/c1-16-14(20)11-3-2-8(21-11)7-18-12-6-10(15)9-4-5-17-13(9)19-12/h2-6H,7H2,1H3,(H,16,20)(H2,17,18,19)
• InChIKey: RRGQMEDBLVLIOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.711022
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6018592
• LogD (pH = 7.4): 1.6711513
• Log P: 1.672115
• Molar Refractivity: 81.1084 cm^3
• Polarizability: 30.02062 Å^3
• Polar Surface Area: 82.95 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.9
• LOG S: -3.04
• Polar Surface Area: 82.95 Å^2
• Rotatable Bonds: 4