6-[4-(3-hydroxy-3-methylbutyl)benzoyl]-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase ID: 861859
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: n1(c2c(cc1C(=O)N)CCN(C(=O)c1ccc(cc1)CCC(O)(C)C)C2)C
• Canonical SMILES: O=C(N1CCc2c(C1)n(C)c(c2)C(=O)N)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C21H27N3O3/c1-21(2,27)10-8-14-4-6-15(7-5-14)20(26)24-11-9-16-12-17(19(22)25)23(3)18(16)13-24/h4-7,12,27H,8-11,13H2,1-3H3,(H2,22,25)
• InChIKey: UVNBQZIZCIBOLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(3-hydroxy-3-methylbutyl)benzoyl]-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC Traditional name: 6-[4-(3-hydroxy-3-methylbutyl)benzoyl]-1-methyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• Synonyms: 6-[4-(3-hydroxy-3-methylbutyl)benzoyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.931119
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.692834
• LogD (pH = 7.4): 1.6928344
• Log P: 1.6928344
• Molar Refractivity: 106.5698 cm^3
• Polarizability: 39.607628 Å^3
• Polar Surface Area: 88.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.91
• LOG S: -2.67
• Polar Surface Area: 88.56 Å^2
• Rotatable Bonds: 5