methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 526799
• Molecular Formular: C24H36N4O5
• Molecular Mass: 460.56644
• Monoisotopic Mass: 460.26857027
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NC(C(O)(C)C)C)NC(=O)C(CC)C)C(=O)OC
• Canonical SMILES: CCC(C(=O)Nc1c2cc(cnc2n(c1C(=O)OC)CC1CCCO1)NC(C(O)(C)C)C)C
• InChI: InChI=1S/C24H36N4O5/c1-7-14(2)22(29)27-19-18-11-16(26-15(3)24(4,5)31)12-25-21(18)28(20(19)23(30)32-6)13-17-9-8-10-33-17/h11-12,14-15,17,26,31H,7-10,13H2,1-6H3,(H,27,29)
• InChIKey: XSMXIMGCGAPBFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(3-hydroxy-3-methylbutan-2-yl)amino]-3-(2-methylbutanamido)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-[(2-hydroxy-1,2-dimethylpropyl)amino]-3-[(2-methylbutanoyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.306645
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.2529614
• LogD (pH = 7.4): 3.2596073
• Log P: 3.2597446
• Molar Refractivity: 128.6217 cm^3
• Polarizability: 48.89301 Å^3
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 3.45
• LOG S: -6.51
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 8