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

• ChemBase ID: 521502
• Molecular Formular: C23H26N4O4
• Molecular Mass: 422.47694
• Monoisotopic Mass: 422.19540533
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NC(CO)C)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: OCC(Nc1cnc2c(c1)c(NC(=O)C1CC1)c(n2Cc1ccccc1)C(=O)OC)C
• InChI: InChI=1S/C23H26N4O4/c1-14(13-28)25-17-10-18-19(26-22(29)16-8-9-16)20(23(30)31-2)27(21(18)24-11-17)12-15-6-4-3-5-7-15/h3-7,10-11,14,16,25,28H,8-9,12-13H2,1-2H3,(H,26,29)
• InChIKey: YVERXECRQHATTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.2979765
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.9532182
• LogD (pH = 7.4): 2.9600418
• Log P: 2.9601824
• Molar Refractivity: 119.5194 cm^3
• Polarizability: 44.886776 Å^3
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 3.25
• LOG S: -6.85
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 8