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

• ChemBase ID: 719174
• Molecular Formular: C28H34N4O4
• Molecular Mass: 490.59396
• Monoisotopic Mass: 490.25800559
• SMILES: c1(n(c2c(c1NC(=O)C1COCC1)cc(cn2)NC/C=C/C(C)C)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccc2)c2c(c1NC(=O)C1CCOC1)cc(cn2)NC/C=C/C(C)C
• InChI: InChI=1S/C28H34N4O4/c1-19(2)8-7-13-29-22-16-23-24(31-27(33)21-12-15-36-18-21)25(28(34)35-3)32(26(23)30-17-22)14-11-20-9-5-4-6-10-20/h4-10,16-17,19,21,29H,11-15,18H2,1-3H3,(H,31,33)/b8-7+
• InChIKey: CHPNSCPASAJGNC-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.247187
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.715101
• LogD (pH = 7.4): 4.7242146
• Log P: 4.7243915
• Molar Refractivity: 144.1456 cm^3
• Polarizability: 53.839363 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 5.86
• LOG S: -7.72
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 9