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

• ChemBase ID: 589068
• Molecular Formular: C29H34N6O4
• Molecular Mass: 530.61806
• Monoisotopic Mass: 530.2641536
• SMILES: c1(n(c2c(c1NC(=O)C1OCCC1)cc(NC(CCn1nccc1)C)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccc2)c2c(c1NC(=O)C1CCCO1)cc(cn2)NC(CCn1cccn1)C
• InChI: InChI=1S/C29H34N6O4/c1-20(11-15-34-14-7-13-31-34)32-22-18-23-25(33-28(36)24-10-6-17-39-24)26(29(37)38-2)35(27(23)30-19-22)16-12-21-8-4-3-5-9-21/h3-5,7-9,13-14,18-20,24,32H,6,10-12,15-17H2,1-2H3,(H,33,36)
• InChIKey: HBJOYMRWBJISFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.691253
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.8817842
• LogD (pH = 7.4): 3.8919768
• Log P: 3.8923223
• Molar Refractivity: 162.1804 cm^3
• Polarizability: 56.730476 Å^3
• Polar Surface Area: 112.3 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 4.73
• LOG S: -7.64
• Polar Surface Area: 112.3 Å^2
• Rotatable Bonds: 11