5-{1H-pyrrolo[2,3-b]pyridin-6-yl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase ID: 701782
• Molecular Formular: C13H13N5S
• Molecular Mass: 271.34082
• Monoisotopic Mass: 271.08916644
• SMILES: c12c(nc(s1)N)CCN(c1nc3[nH]ccc3cc1)C2
• Canonical SMILES: Nc1nc2c(s1)CN(CC2)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C13H13N5S/c14-13-16-9-4-6-18(7-10(9)19-13)11-2-1-8-3-5-15-12(8)17-11/h1-3,5H,4,6-7H2,(H2,14,16)(H,15,17)
• InChIKey: ANFNFDCBZNOBFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1H-pyrrolo[2,3-b]pyridin-6-yl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC Traditional name: 5-{1H-pyrrolo[2,3-b]pyridin-6-yl}-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• Synonyms: 5-(1H-pyrrolo[2,3-b]pyridin-6-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.474539
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8194318
• LogD (pH = 7.4): 2.351803
• Log P: 2.36504
• Molar Refractivity: 76.1929 cm^3
• Polarizability: 28.326603 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.92
• LOG S: -1.97
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 1