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

• ChemBase ID: 679368
• Molecular Formular: C23H34N4O4
• Molecular Mass: 430.54046
• Monoisotopic Mass: 430.25800559
• SMILES: c1(c(c2c(n1CC1OCCC1)ncc(c2)NCC(C)C)NC(=O)C(CC)C)C(=O)OC
• Canonical SMILES: CCC(C(=O)Nc1c2cc(NCC(C)C)cnc2n(c1C(=O)OC)CC1CCCO1)C
• InChI: InChI=1S/C23H34N4O4/c1-6-15(4)22(28)26-19-18-10-16(24-11-14(2)3)12-25-21(18)27(20(19)23(29)30-5)13-17-8-7-9-31-17/h10,12,14-15,17,24H,6-9,11,13H2,1-5H3,(H,26,28)
• InChIKey: KENFXSOAXKTOCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.306836
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.0689225
• LogD (pH = 7.4): 4.080225
• Log P: 4.080423
• Molar Refractivity: 122.5978 cm^3
• Polarizability: 46.416374 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.65
• LOG S: -6.6
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 7