methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-(2-methoxyacetamido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 533093
• Molecular Formular: C28H35N5O5
• Molecular Mass: 521.608
• Monoisotopic Mass: 521.26381925
• SMILES: c1(c(c2c(n1CCCc1ccccc1)ncc(c2)NC1CCN(C(=O)C)CC1)NC(=O)COC)C(=O)OC
• Canonical SMILES: COCC(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CCCc1ccccc1)NC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C28H35N5O5/c1-19(34)32-14-11-21(12-15-32)30-22-16-23-25(31-24(35)18-37-2)26(28(36)38-3)33(27(23)29-17-22)13-7-10-20-8-5-4-6-9-20/h4-6,8-9,16-17,21,30H,7,10-15,18H2,1-3H3,(H,31,35)
• InChIKey: UYGALOBMGGRGLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-(2-methoxyacetamido)-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(1-acetylpiperidin-4-yl)amino]-3-(2-methoxyacetamido)-1-(3-phenylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(1-acetyl-4-piperidinyl)amino]-3-[(methoxyacetyl)amino]-1-(3-phenylpropyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.759872
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2567787
• LogD (pH = 7.4): 2.2664149
• Log P: 2.266722
• Molar Refractivity: 146.9408 cm^3
• Polarizability: 55.31063 Å^3
• Polar Surface Area: 114.79 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.37
• LOG S: -6.0
• Polar Surface Area: 114.79 Å^2
• Rotatable Bonds: 9