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

• ChemBase ID: 335585
• Molecular Formular: C20H28N4O4
• Molecular Mass: 388.46072
• Monoisotopic Mass: 388.2110554
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC(CC)C)cn2)CC1OCCC1)C(=O)OC
• Canonical SMILES: CCC(Nc1cnc2c(c1)c(NC(=O)C)c(n2CC1CCCO1)C(=O)OC)C
• InChI: InChI=1S/C20H28N4O4/c1-5-12(2)22-14-9-16-17(23-13(3)25)18(20(26)27-4)24(19(16)21-10-14)11-15-7-6-8-28-15/h9-10,12,15,22H,5-8,11H2,1-4H3,(H,23,25)
• InChIKey: GZLFNOQOJVBYHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.465223
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4337132
• LogD (pH = 7.4): 2.4437685
• Log P: 2.4439344
• Molar Refractivity: 108.7426 cm^3
• Polarizability: 40.904716 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.19
• LOG S: -5.53
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 6