methyl 5-[(cyclohexylmethyl)amino]-3-acetamido-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 345895
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c1(c(c2c(n1C)ncc(c2)NCC1CCCCC1)NC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(C)c2c(c1NC(=O)C)cc(cn2)NCC1CCCCC1
• InChI: InChI=1S/C19H26N4O3/c1-12(24)22-16-15-9-14(20-10-13-7-5-4-6-8-13)11-21-18(15)23(2)17(16)19(25)26-3/h9,11,13,20H,4-8,10H2,1-3H3,(H,22,24)
• InChIKey: ZFSKREHHWOQGMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(cyclohexylmethyl)amino]-3-acetamido-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(cyclohexylmethyl)amino]-3-acetamido-1-methylpyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(acetylamino)-5-[(cyclohexylmethyl)amino]-1-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.470538
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8307486
• LogD (pH = 7.4): 2.843522
• Log P: 2.8437233
• Molar Refractivity: 102.5415 cm^3
• Polarizability: 38.356403 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.23
• LOG S: -5.89
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 5