4-chloro-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 742689
• Molecular Formular: C15H16ClN5S
• Molecular Mass: 333.83904
• Monoisotopic Mass: 333.08149422
• SMILES: c1(nc(cs1)CNc1nc2c(c(c1)Cl)cc[nH]2)N1CCCC1
• Canonical SMILES: Clc1cc(NCc2csc(n2)N2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C15H16ClN5S/c16-12-7-13(20-14-11(12)3-4-17-14)18-8-10-9-22-15(19-10)21-5-1-2-6-21/h3-4,7,9H,1-2,5-6,8H2,(H2,17,18,20)
• InChIKey: PHEOSNMDBRMETA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.415838
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.484612
• LogD (pH = 7.4): 3.5549285
• Log P: 3.5559068
• Molar Refractivity: 90.994 cm^3
• Polarizability: 33.991714 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.53
• LOG S: -3.79
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 4