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

• ChemBase ID: 603431
• Molecular Formular: C27H32N4O4
• Molecular Mass: 476.56738
• Monoisotopic Mass: 476.24235552
• SMILES: c1(n(c2c(c1NC(=O)C1COCC1)cc(NC/C(=C/C)/C)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: C/C=C(/CNc1cnc2c(c1)c(NC(=O)C1CCOC1)c(n2CCc1ccccc1)C(=O)OC)\C
• InChI: InChI=1S/C27H32N4O4/c1-4-18(2)15-28-21-14-22-23(30-26(32)20-11-13-35-17-20)24(27(33)34-3)31(25(22)29-16-21)12-10-19-8-6-5-7-9-19/h4-9,14,16,20,28H,10-13,15,17H2,1-3H3,(H,30,32)/b18-4+
• InChIKey: WHKIPNVHKBXWLL-JJPRUIFNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.247186
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.227221
• LogD (pH = 7.4): 4.2359924
• Log P: 4.236165
• Molar Refractivity: 139.278 cm^3
• Polarizability: 51.998413 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 5.33
• LOG S: -7.15
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 9