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

• ChemBase ID: 435707
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: c1(c(c2c(n1Cc1ccccc1)ncc(c2)NC(C)C)NC(=O)C1CC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(NC(=O)C2CC2)c2c(n1Cc1ccccc1)ncc(c2)NC(C)C
• InChI: InChI=1S/C23H26N4O3/c1-14(2)25-17-11-18-19(26-22(28)16-9-10-16)20(23(29)30-3)27(21(18)24-12-17)13-15-7-5-4-6-8-15/h4-8,11-12,14,16,25H,9-10,13H2,1-3H3,(H,26,28)
• InChIKey: RKDGWOORXAAXCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.298051
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9969897
• LogD (pH = 7.4): 4.0069113
• Log P: 4.0070925
• Molar Refractivity: 117.9757 cm^3
• Polarizability: 44.25712 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.54
• LOG S: -7.72
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6