methyl 3-(4-methoxybenzamido)-1-methyl-5-{[4-(1H-pyrazol-1-yl)butan-2-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 587536
• Molecular Formular: C25H28N6O4
• Molecular Mass: 476.52762
• Monoisotopic Mass: 476.21720341
• SMILES: c1(c(c2c(n1C)ncc(c2)NC(CCn1nccc1)C)NC(=O)c1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1c2cc(cnc2n(c1C(=O)OC)C)NC(CCn1cccn1)C
• InChI: InChI=1S/C25H28N6O4/c1-16(10-13-31-12-5-11-27-31)28-18-14-20-21(22(25(33)35-4)30(2)23(20)26-15-18)29-24(32)17-6-8-19(34-3)9-7-17/h5-9,11-12,14-16,28H,10,13H2,1-4H3,(H,29,32)
• InChIKey: BLOIDFCXRHHDPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-methoxybenzamido)-1-methyl-5-{[4-(1H-pyrazol-1-yl)butan-2-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-(4-methoxybenzamido)-1-methyl-5-{[4-(pyrazol-1-yl)butan-2-yl]amino}pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-[(4-methoxybenzoyl)amino]-1-methyl-5-{[1-methyl-3-(1H-pyrazol-1-yl)propyl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.780894
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.1206887
• LogD (pH = 7.4): 3.1319134
• Log P: 3.1320589
• Molar Refractivity: 146.2068 cm^3
• Polarizability: 50.136177 Å^3
• Polar Surface Area: 112.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 3.96
• LOG S: -6.89
• Polar Surface Area: 112.3 Å^2
• Rotatable Bonds: 8