6-(2-benzyl-1,3-thiazole-4-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase ID: 742867
• Molecular Formular: C20H20N4O2S
• Molecular Mass: 380.4634
• Monoisotopic Mass: 380.1306969
• SMILES: c1(nc(sc1)Cc1ccccc1)C(=O)N1Cc2n(c(cc2CC1)C(=O)N)C
• Canonical SMILES: O=C(N1CCc2c(C1)n(C)c(c2)C(=O)N)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H20N4O2S/c1-23-16(19(21)25)10-14-7-8-24(11-17(14)23)20(26)15-12-27-18(22-15)9-13-5-3-2-4-6-13/h2-6,10,12H,7-9,11H2,1H3,(H2,21,25)
• InChIKey: ACYKTULUWSQBQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-benzyl-1,3-thiazole-4-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC Traditional name: 6-(2-benzyl-1,3-thiazole-4-carbonyl)-1-methyl-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• Synonyms: 6-[(2-benzyl-1,3-thiazol-4-yl)carbonyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.15
• LOG S: -2.96
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 2.0318487
• LogD (pH = 7.4): 2.0318503
• Log P: 2.0318503
• Molar Refractivity: 105.3399 cm^3
• Polarizability: 39.023212 Å^3
• Polar Surface Area: 81.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.119245
• H Acceptors: 3
• H Donor: 1