methyl 3-(furan-2-amido)-1-methyl-5-{[4-(1H-pyrazol-1-yl)butan-2-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 387241
• Molecular Formular: C22H24N6O4
• Molecular Mass: 436.46376
• Monoisotopic Mass: 436.18590328
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(CCn1nccc1)C)NC(=O)c1occc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)c1ccco1)cc(cn2)NC(CCn1cccn1)C
• InChI: InChI=1S/C22H24N6O4/c1-14(7-10-28-9-5-8-24-28)25-15-12-16-18(26-21(29)17-6-4-11-32-17)19(22(30)31-3)27(2)20(16)23-13-15/h4-6,8-9,11-14,25H,7,10H2,1-3H3,(H,26,29)
• InChIKey: YCOOSSFJQYAKCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(furan-2-amido)-1-methyl-5-{[4-(1H-pyrazol-1-yl)butan-2-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-(furan-2-amido)-1-methyl-5-{[4-(pyrazol-1-yl)butan-2-yl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(2-furoylamino)-1-methyl-5-{[1-methyl-3-(1H-pyrazol-1-yl)propyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3386526
• LogD (pH = 7.4): 2.3498032
• Log P: 2.3499768
• Molar Refractivity: 132.1345 cm^3
• Polarizability: 44.52226 Å^3
• Polar Surface Area: 116.21 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 11.568348

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 3.05
• LOG S: -6.22
• Polar Surface Area: 116.21 Å^2
• Rotatable Bonds: 8