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

• ChemBase ID: 345973
• Molecular Formular: C22H30N4O4
• Molecular Mass: 414.498
• Monoisotopic Mass: 414.22670546
• SMILES: c1(n(c2c(c1NC(=O)C)cc(NC1CCCCC1)cn2)CC1OCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CC2CCCO2)c2c(c1NC(=O)C)cc(cn2)NC1CCCCC1
• InChI: InChI=1S/C22H30N4O4/c1-14(27)24-19-18-11-16(25-15-7-4-3-5-8-15)12-23-21(18)26(20(19)22(28)29-2)13-17-9-6-10-30-17/h11-12,15,17,25H,3-10,13H2,1-2H3,(H,24,27)
• InChIKey: LEZLSJZXWLLZIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.465222
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.937517
• LogD (pH = 7.4): 2.9471393
• Log P: 2.9472997
• Molar Refractivity: 116.0654 cm^3
• Polarizability: 43.85641 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.86
• LOG S: -6.22
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 6