methyl 1-benzyl-3-cyclopropaneamido-5-[(3-methylbutyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 445524
• Molecular Formular: C25H30N4O3
• Molecular Mass: 434.5307
• Monoisotopic Mass: 434.23179084
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NCCC(C)C)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(Cc2ccccc2)c2c(c1NC(=O)C1CC1)cc(cn2)NCCC(C)C
• InChI: InChI=1S/C25H30N4O3/c1-16(2)11-12-26-19-13-20-21(28-24(30)18-9-10-18)22(25(31)32-3)29(23(20)27-14-19)15-17-7-5-4-6-8-17/h4-8,13-14,16,18,26H,9-12,15H2,1-3H3,(H,28,30)
• InChIKey: PATLGFWIGHITLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-benzyl-3-cyclopropaneamido-5-[(3-methylbutyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1-benzyl-3-cyclopropaneamido-5-[(3-methylbutyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-benzyl-3-[(cyclopropylcarbonyl)amino]-5-[(3-methylbutyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.298063
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.833324
• LogD (pH = 7.4): 4.844431
• Log P: 4.8446274
• Molar Refractivity: 127.2305 cm^3
• Polarizability: 47.939728 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 5.69
• LOG S: -8.51
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8