methyl 5-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}-3-(furan-2-amido)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

• ChemBase ID: 842270
• Molecular Formular: C25H30N6O4
• Molecular Mass: 478.5435
• Monoisotopic Mass: 478.23285347
• SMILES: c1(n(c2c(c1NC(=O)c1occc1)cc(NCc1c(nn(c1)C)C)cn2)CCC(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1n(CCC(C)C)c2c(c1NC(=O)c1ccco1)cc(cn2)NCc1cn(nc1C)C
• InChI: InChI=1S/C25H30N6O4/c1-15(2)8-9-31-22(25(33)34-5)21(28-24(32)20-7-6-10-35-20)19-11-18(13-27-23(19)31)26-12-17-14-30(4)29-16(17)3/h6-7,10-11,13-15,26H,8-9,12H2,1-5H3,(H,28,32)
• InChIKey: AAWPFTHGKAJYRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}-3-(furan-2-amido)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(1,3-dimethylpyrazol-4-yl)methyl]amino}-3-(furan-2-amido)-1-(3-methylbutyl)pyrrolo[2,3-b]pyridine-2-carboxylate
• Synonyms: methyl 5-{[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]amino}-3-(2-furoylamino)-1-(3-methylbutyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.551035
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.52974
• LogD (pH = 7.4): 3.5383415
• Log P: 3.5384827
• Molar Refractivity: 146.3876 cm^3
• Polarizability: 49.94515 Å^3
• Polar Surface Area: 116.21 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 4.01
• LOG S: -7.39
• Polar Surface Area: 116.21 Å^2
• Rotatable Bonds: 8