methyl 3-(furan-2-amido)-1-(3-methylbutyl)-5-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 513536
• Molecular Formular: C25H27N5O4
• Molecular Mass: 461.51298
• Monoisotopic Mass: 461.20630437
• SMILES: c1(n(c2c(c1NC(=O)c1occc1)cc(NCc1ncccc1)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCC(C)C)c2c(c1NC(=O)c1ccco1)cc(cn2)NCc1ccccn1
• InChI: InChI=1S/C25H27N5O4/c1-16(2)9-11-30-22(25(32)33-3)21(29-24(31)20-8-6-12-34-20)19-13-18(15-28-23(19)30)27-14-17-7-4-5-10-26-17/h4-8,10,12-13,15-16,27H,9,11,14H2,1-3H3,(H,29,31)
• InChIKey: DJFJQTVLNJQTMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(furan-2-amido)-1-(3-methylbutyl)-5-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-(furan-2-amido)-1-(3-methylbutyl)-5-[(pyridin-2-ylmethyl)amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 3-(2-furoylamino)-1-(3-methylbutyl)-5-[(2-pyridinylmethyl)amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.550907
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.8229666
• LogD (pH = 7.4): 3.8427656
• Log P: 3.843052
• Molar Refractivity: 130.2136 cm^3
• Polarizability: 48.700153 Å^3
• Polar Surface Area: 111.28 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.18
• LOG S: -6.84
• Polar Surface Area: 111.28 Å^2
• Rotatable Bonds: 8