3-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 509917
• Molecular Formular: C13H12N4O2S
• Molecular Mass: 288.32498
• Monoisotopic Mass: 288.06809664
• SMILES: C1(=O)N(Cc2c1cccn2)CCC(=O)Nc1nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCN1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C13H12N4O2S/c18-11(16-13-15-5-7-20-13)3-6-17-8-10-9(12(17)19)2-1-4-14-10/h1-2,4-5,7H,3,6,8H2,(H,15,16,18)
• InChIKey: YHQOHQIDPSCKJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-{5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl}-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: 3-(5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)-N-1,3-thiazol-2-ylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.768471
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37801373
• LogD (pH = 7.4): 0.3784217
• Log P: 0.37860572
• Molar Refractivity: 74.5483 cm^3
• Polarizability: 27.571646 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.38
• LOG S: -1.63
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4