3-[({4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)methyl]-1λ6-thiolane-1,1-dione

• ChemBase ID: 513515
• Molecular Formular: C12H14ClN3O2S
• Molecular Mass: 299.77646
• Monoisotopic Mass: 299.04952538
• SMILES: S1(=O)(=O)CC(CNc2nc3c(c(c2)Cl)cc[nH]3)CC1
• Canonical SMILES: Clc1cc(NCC2CCS(=O)(=O)C2)nc2c1cc[nH]2
• InChI: InChI=1S/C12H14ClN3O2S/c13-10-5-11(16-12-9(10)1-3-14-12)15-6-8-2-4-19(17,18)7-8/h1,3,5,8H,2,4,6-7H2,(H2,14,15,16)
• InChIKey: VUSHHZUUCQUXBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)methyl]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[({4-chloro-1H-pyrrolo[2,3-b]pyridin-6-yl}amino)methyl]-1λ^6-thiolane-1,1-dione
• Synonyms: 4-chloro-N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.417454
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7104046
• LogD (pH = 7.4): 0.78959477
• Log P: 0.7907099
• Molar Refractivity: 76.2005 cm^3
• Polarizability: 29.69212 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: 1.28
• LOG S: -2.48
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 3