4-chloro-N-(1,3-thiazol-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 707686
• Molecular Formular: C11H9ClN4S
• Molecular Mass: 264.73396
• Monoisotopic Mass: 264.02364499
• SMILES: c12c(c(cc(n1)NCc1nccs1)Cl)cc[nH]2
• Canonical SMILES: Clc1cc(NCc2nccs2)nc2c1cc[nH]2
• InChI: InChI=1S/C11H9ClN4S/c12-8-5-9(15-6-10-13-3-4-17-10)16-11-7(8)1-2-14-11/h1-5H,6H2,(H2,14,15,16)
• InChIKey: FIEJGUXVWLVQPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(1,3-thiazol-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: 4-chloro-N-(1,3-thiazol-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: 4-chloro-N-(1,3-thiazol-2-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4155655
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.279592
• LogD (pH = 7.4): 2.348552
• Log P: 2.3495102
• Molar Refractivity: 69.4003 cm^3
• Polarizability: 26.228909 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.05
• LOG S: -3.74
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 3