methyl 1-(2-methoxyethyl)-3-(3-phenylpropanamido)-5-[(1,2,3,4-tetrahydronaphthalen-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 390328
• Molecular Formular: C31H34N4O4
• Molecular Mass: 526.62606
• Monoisotopic Mass: 526.25800559
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC1Cc2c(CC1)cccc2)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c2ncc(cc2c(c1C(=O)OC)NC(=O)CCc1ccccc1)NC1CCc2c(C1)cccc2
• InChI: InChI=1S/C31H34N4O4/c1-38-17-16-35-29(31(37)39-2)28(34-27(36)15-12-21-8-4-3-5-9-21)26-19-25(20-32-30(26)35)33-24-14-13-22-10-6-7-11-23(22)18-24/h3-11,19-20,24,33H,12-18H2,1-2H3,(H,34,36)
• InChIKey: VJWRWBZHKQGDBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-methoxyethyl)-3-(3-phenylpropanamido)-5-[(1,2,3,4-tetrahydronaphthalen-2-yl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1-(2-methoxyethyl)-3-(3-phenylpropanamido)-5-(1,2,3,4-tetrahydronaphthalen-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-(2-methoxyethyl)-3-[(3-phenylpropanoyl)amino]-5-(1,2,3,4-tetrahydro-2-naphthalenylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.374093
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.5094757
• LogD (pH = 7.4): 5.51857
• Log P: 5.5187316
• Molar Refractivity: 154.1113 cm^3
• Polarizability: 58.071617 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 6.0
• LOG S: -8.79
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 9