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

• ChemBase ID: 387386
• Molecular Formular: C24H28N4O4
• Molecular Mass: 436.50352
• Monoisotopic Mass: 436.2110554
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NC(COC)C)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: COCC(Nc1cnc2c(c1)c(NC(=O)C1CC1)c(n2Cc1ccccc1)C(=O)OC)C
• InChI: InChI=1S/C24H28N4O4/c1-15(14-31-2)26-18-11-19-20(27-23(29)17-9-10-17)21(24(30)32-3)28(22(19)25-12-18)13-16-7-5-4-6-8-16/h4-8,11-12,15,17,26H,9-10,13-14H2,1-3H3,(H,27,29)
• InChIKey: TZECHRRDEHYSKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.298042
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5963686
• LogD (pH = 7.4): 3.6031685
• Log P: 3.603309
• Molar Refractivity: 124.2706 cm^3
• Polarizability: 46.797314 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.87
• LOG S: -7.49
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8