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

• ChemBase ID: 473191
• Molecular Formular: C16H14N6S
• Molecular Mass: 322.38756
• Monoisotopic Mass: 322.10006548
• SMILES: c1(nc(cs1)CCNc1nc2[nH]ccc2cc1)c1ncccn1
• Canonical SMILES: c1cnc(nc1)c1scc(n1)CCNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C16H14N6S/c1-6-18-15(19-7-1)16-21-12(10-23-16)5-9-17-13-3-2-11-4-8-20-14(11)22-13/h1-4,6-8,10H,5,9H2,(H2,17,20,22)
• InChIKey: ZCUPTPMBSRAAHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.506667
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1769295
• LogD (pH = 7.4): 2.852118
• Log P: 2.8746781
• Molar Refractivity: 111.4865 cm^3
• Polarizability: 33.921432 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.27
• LOG S: -3.48
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5