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

• ChemBase ID: 495770
• Molecular Formular: C16H13ClN6S
• Molecular Mass: 356.83262
• Monoisotopic Mass: 356.06109313
• SMILES: c12c(c(cc(n1)NCCc1nc(sc1)c1ncccn1)Cl)cc[nH]2
• Canonical SMILES: Clc1cc(NCCc2csc(n2)c2ncccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C16H13ClN6S/c17-12-8-13(23-14-11(12)3-7-21-14)18-6-2-10-9-24-16(22-10)15-19-4-1-5-20-15/h1,3-5,7-9H,2,6H2,(H2,18,21,23)
• InChIKey: BJAPJPVMMDUHLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: 4-chloro-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: 4-chloro-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: 14.4174385
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3576179
• LogD (pH = 7.4): 3.4377394
• Log P: 3.4388661
• Molar Refractivity: 116.2913 cm^3
• Polarizability: 35.829456 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: 3.4
• LOG S: -4.71
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 5