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

• ChemBase ID: 464804
• Molecular Formular: C24H32N4O4
• Molecular Mass: 440.53528
• Monoisotopic Mass: 440.24235552
• SMILES: c1(n(c2c(c1NC(=O)c1occc1)cc(NCC(CC)C)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: CCC(CNc1cnc2c(c1)c(NC(=O)c1ccco1)c(n2CCC(C)C)C(=O)OC)C
• InChI: InChI=1S/C24H32N4O4/c1-6-16(4)13-25-17-12-18-20(27-23(29)19-8-7-11-32-19)21(24(30)31-5)28(10-9-15(2)3)22(18)26-14-17/h7-8,11-12,14-16,25H,6,9-10,13H2,1-5H3,(H,27,29)
• InChIKey: GXZUWWGKICLVGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.551459
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.931693
• LogD (pH = 7.4): 4.943468
• Log P: 4.943651
• Molar Refractivity: 126.6253 cm^3
• Polarizability: 47.3683 Å^3
• Polar Surface Area: 98.39 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 6.22
• LOG S: -7.1
• Polar Surface Area: 98.39 Å^2
• Rotatable Bonds: 8