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

• ChemBase ID: 321932
• Molecular Formular: C24H34N6O4
• Molecular Mass: 470.56456
• Monoisotopic Mass: 470.2641536
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC(CCn1nccc1)C)NC(=O)CC(C)C)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC(CCn1cccn1)C)NC(=O)CC(C)C
• InChI: InChI=1S/C24H34N6O4/c1-16(2)13-20(31)28-21-19-14-18(27-17(3)7-10-29-9-6-8-26-29)15-25-23(19)30(11-12-33-4)22(21)24(32)34-5/h6,8-9,14-17,27H,7,10-13H2,1-5H3,(H,28,31)
• InChIKey: QWYBWOAKHMEKJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.375794
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.8105366
• LogD (pH = 7.4): 2.8205304
• Log P: 2.820704
• Molar Refractivity: 143.8931 cm^3
• Polarizability: 49.798004 Å^3
• Polar Surface Area: 112.3 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 3.63
• LOG S: -6.53
• Polar Surface Area: 112.3 Å^2
• Rotatable Bonds: 10