methyl 3-acetamido-5-[(4-hydroxybutan-2-yl)amino]-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 415715
• Molecular Formular: C20H28N4O5
• Molecular Mass: 404.46012
• Monoisotopic Mass: 404.20597002
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(CCO)C)cn2)CC1OCCC1)C(=O)OC
• Canonical SMILES: OCCC(Nc1cnc2c(c1)c(NC(=O)C)c(n2CC1CCCO1)C(=O)OC)C
• InChI: InChI=1S/C20H28N4O5/c1-12(6-7-25)22-14-9-16-17(23-13(2)26)18(20(27)28-3)24(19(16)21-10-14)11-15-5-4-8-29-15/h9-10,12,15,22,25H,4-8,11H2,1-3H3,(H,23,26)
• InChIKey: XBCGZSAJSCQNHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-acetamido-5-[(4-hydroxybutan-2-yl)amino]-1-(oxolan-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-acetamido-5-[(4-hydroxybutan-2-yl)amino]-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(acetylamino)-5-[(3-hydroxy-1-methylpropyl)amino]-1-(tetrahydro-2-furanylmethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.465208
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.92456657
• LogD (pH = 7.4): 0.93430007
• Log P: 0.9344619
• Molar Refractivity: 110.6277 cm^3
• Polarizability: 41.55384 Å^3
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 1.74
• LOG S: -4.88
• Polar Surface Area: 114.71 Å^2
• Rotatable Bonds: 8