3-[({1H-pyrrolo[2,3-b]pyridin-6-yl}amino)methyl]-1λ6-thiolane-1,1-dione

• ChemBase ID: 439963
• Molecular Formular: C12H15N3O2S
• Molecular Mass: 265.3314
• Monoisotopic Mass: 265.08849774
• SMILES: S1(=O)(=O)CC(CNc2nc3[nH]ccc3cc2)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)CNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C12H15N3O2S/c16-18(17)6-4-9(8-18)7-14-11-2-1-10-3-5-13-12(10)15-11/h1-3,5,9H,4,6-8H2,(H2,13,14,15)
• InChIKey: FTBHUPLQNDFGAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({1H-pyrrolo[2,3-b]pyridin-6-yl}amino)methyl]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-({1H-pyrrolo[2,3-b]pyridin-6-ylamino}methyl)-1λ^6-thiolane-1,1-dione
• Synonyms: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.506682
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.49162683
• LogD (pH = 7.4): 0.16434477
• Log P: 0.18666525
• Molar Refractivity: 71.3957 cm^3
• Polarizability: 27.771612 Å^3
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.15
• LOG S: -1.26
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 3