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

• ChemBase ID: 438539
• Molecular Formular: C27H32N6O3
• Molecular Mass: 488.58138
• Monoisotopic Mass: 488.25358891
• SMILES: c1(c(c2c(n1C)ncc(c2)NCc1c(n(nc1C)CC)C)NC(=O)CCc1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)CCc1ccccc1)cc(cn2)NCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C27H32N6O3/c1-6-33-18(3)22(17(2)31-33)16-28-20-14-21-24(25(27(35)36-5)32(4)26(21)29-15-20)30-23(34)13-12-19-10-8-7-9-11-19/h7-11,14-15,28H,6,12-13,16H2,1-5H3,(H,30,34)
• InChIKey: ITAWNHMYAGTJCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-1-methyl-3-(3-phenylpropanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amino}-1-methyl-3-(3-phenylpropanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-{[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}-1-methyl-3-[(3-phenylpropanoyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.379017
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8377576
• LogD (pH = 7.4): 3.8482423
• Log P: 3.848421
• Molar Refractivity: 154.1252 cm^3
• Polarizability: 52.989197 Å^3
• Polar Surface Area: 103.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.21
• LOG S: -8.73
• Polar Surface Area: 103.07 Å^2
• Rotatable Bonds: 8