6-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 463183
• Molecular Formular: C16H13N5OS
• Molecular Mass: 323.37232
• Monoisotopic Mass: 323.08408106
• SMILES: N1(C(=O)c2c(C1)nccc2)C(c1sc(nn1)N)c1ccccc1
• Canonical SMILES: Nc1nnc(s1)C(N1Cc2c(C1=O)cccn2)c1ccccc1
• InChI: InChI=1S/C16H13N5OS/c17-16-20-19-14(23-16)13(10-5-2-1-3-6-10)21-9-12-11(15(21)22)7-4-8-18-12/h1-8,13H,9H2,(H2,17,20)
• InChIKey: MNOIXVUNZNSQBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 6-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 6-[(5-amino-1,3,4-thiadiazol-2-yl)(phenyl)methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.708738
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.250124
• LogD (pH = 7.4): 1.2506965
• Log P: 1.2507042
• Molar Refractivity: 88.6077 cm^3
• Polarizability: 32.47879 Å^3
• Polar Surface Area: 85.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.19
• LOG S: -3.03
• Polar Surface Area: 85.0 Å^2
• Rotatable Bonds: 3