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

• ChemBase ID: 441286
• Molecular Formular: C28H32N6O4
• Molecular Mass: 516.59148
• Monoisotopic Mass: 516.24850353
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NC(CCn1nccc1)C)NC(=O)C1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(Cc2ccccc2)c2c(c1NC(=O)C1CCCO1)cc(cn2)NC(CCn1cccn1)C
• InChI: InChI=1S/C28H32N6O4/c1-19(11-14-33-13-7-12-30-33)31-21-16-22-24(32-27(35)23-10-6-15-38-23)25(28(36)37-2)34(26(22)29-17-21)18-20-8-4-3-5-9-20/h3-5,7-9,12-13,16-17,19,23,31H,6,10-11,14-15,18H2,1-2H3,(H,32,35)
• InChIKey: XIHCFYCQHZURJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.688078
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.5940626
• LogD (pH = 7.4): 3.603326
• Log P: 3.603661
• Molar Refractivity: 157.4254 cm^3
• Polarizability: 54.96755 Å^3
• Polar Surface Area: 112.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 4.4
• LOG S: -8.4
• Polar Surface Area: 112.3 Å^2
• Rotatable Bonds: 10