methyl 1-(2-methoxyethyl)-5-{[(2E)-2-methylbut-2-en-1-yl]amino}-3-(3-methylbutanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 581206
• Molecular Formular: C22H32N4O4
• Molecular Mass: 416.51388
• Monoisotopic Mass: 416.24235552
• SMILES: c1(c(c2c(n1CCOC)ncc(c2)NC/C(=C/C)/C)NC(=O)CC(C)C)C(=O)OC
• Canonical SMILES: COCCn1c(C(=O)OC)c(c2c1ncc(c2)NC/C(=C/C)/C)NC(=O)CC(C)C
• InChI: InChI=1S/C22H32N4O4/c1-7-15(4)12-23-16-11-17-19(25-18(27)10-14(2)3)20(22(28)30-6)26(8-9-29-5)21(17)24-13-16/h7,11,13-14,23H,8-10,12H2,1-6H3,(H,25,27)/b15-7+
• InChIKey: NIIDWRTWDDDJGC-VIZOYTHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-methoxyethyl)-5-{[(2E)-2-methylbut-2-en-1-yl]amino}-3-(3-methylbutanamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 1-(2-methoxyethyl)-5-{[(2E)-2-methylbut-2-en-1-yl]amino}-3-(3-methylbutanamido)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 1-(2-methoxyethyl)-3-[(3-methylbutanoyl)amino]-5-{[(2E)-2-methyl-2-buten-1-yl]amino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.37579
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.467244
• LogD (pH = 7.4): 3.4756813
• Log P: 3.4758344
• Molar Refractivity: 120.7347 cm^3
• Polarizability: 45.0579 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.53
• LOG S: -6.35
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8