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

• ChemBase ID: 454853
• Molecular Formular: C27H35N5O4
• Molecular Mass: 493.5979
• Monoisotopic Mass: 493.26890463
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC1CCN(CC1)C)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC1CCN(CC1)C)NC(=O)CCc1ccccc1
• InChI: InChI=1S/C27H35N5O4/c1-31-13-11-20(12-14-31)29-21-17-22-24(30-23(33)10-9-19-7-5-4-6-8-19)25(27(34)36-3)32(15-16-35-2)26(22)28-18-21/h4-8,17-18,20,29H,9-16H2,1-3H3,(H,30,33)
• InChIKey: LYDYIUZMZMBLKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 9
• H Acceptors: 7
• H Donor: 2
• Log P: 3.35
• LOG S: -6.07

JChem

• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 11.375139
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.07761261
• LogD (pH = 7.4): 1.6163819
• Log P: 2.9881792
• Molar Refractivity: 142.614 cm^3
• Polarizability: 53.844715 Å^3
• Polar Surface Area: 97.72 Å^2