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

• ChemBase ID: 674684
• Molecular Formular: C29H34N6O4
• Molecular Mass: 530.61806
• Monoisotopic Mass: 530.2641536
• SMILES: c1(n(c2c(c1NC(=O)C1COCC1)cc(NC(CCn1nccc1)C)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccc2)c2c(c1NC(=O)C1CCOC1)cc(cn2)NC(CCn1cccn1)C
• InChI: InChI=1S/C29H34N6O4/c1-20(9-14-34-13-6-12-31-34)32-23-17-24-25(33-28(36)22-11-16-39-19-22)26(29(37)38-2)35(27(24)30-18-23)15-10-21-7-4-3-5-8-21/h3-8,12-13,17-18,20,22,32H,9-11,14-16,19H2,1-2H3,(H,33,36)
• InChIKey: ZGUPEWPYJVPEJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(oxolane-3-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-3-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-3-furanylcarbonyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.2471895
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.5704553
• LogD (pH = 7.4): 3.580841
• Log P: 3.5810347
• Molar Refractivity: 162.4364 cm^3
• Polarizability: 56.73058 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: 4.44
• LOG S: -7.43
• Polar Surface Area: 112.3 Å^2
• Rotatable Bonds: 11