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

• ChemBase ID: 601901
• Molecular Formular: C31H34N4O6
• Molecular Mass: 558.62486
• Monoisotopic Mass: 558.24783483
• SMILES: c1(n(c2c(c1NC(=O)C1COCC1)cc(NCc1cc(c(cc1)OC)OC)cn2)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCc2ccccc2)c2c(c1NC(=O)C1CCOC1)cc(cn2)NCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C31H34N4O6/c1-38-25-10-9-21(15-26(25)39-2)17-32-23-16-24-27(34-30(36)22-12-14-41-19-22)28(31(37)40-3)35(29(24)33-18-23)13-11-20-7-5-4-6-8-20/h4-10,15-16,18,22,32H,11-14,17,19H2,1-3H3,(H,34,36)
• InChIKey: ZJOHUDIOXIMZEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.247185
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 4.2756453
• LogD (pH = 7.4): 4.283884
• Log P: 4.2840495
• Molar Refractivity: 157.6988 cm^3
• Polarizability: 59.511963 Å^3
• Polar Surface Area: 112.94 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: 4.74
• LOG S: -7.22
• Polar Surface Area: 112.94 Å^2
• Rotatable Bonds: 9