2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 353339
• Molecular Formular: C12H10N4OS
• Molecular Mass: 258.299
• Monoisotopic Mass: 258.05753196
• SMILES: n1c(csc1c1c2c(n(cc2)C)ncc1)C(=O)N
• Canonical SMILES: NC(=O)c1csc(n1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C12H10N4OS/c1-16-5-3-7-8(2-4-14-11(7)16)12-15-9(6-18-12)10(13)17/h2-6H,1H3,(H2,13,17)
• InChIKey: MSMDDNKOFZUPQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-{1-methylpyrrolo[2,3-b]pyridin-4-yl}-1,3-thiazole-4-carboxamide
• Synonyms: 2-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 1.99
• LOG S: -2.78

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.351262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3650314
• LogD (pH = 7.4): 1.365521
• Log P: 1.3655272
• Molar Refractivity: 78.8533 cm^3
• Polarizability: 26.650654 Å^3
• Polar Surface Area: 73.8 Å^2