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

• ChemBase ID: 846296
• Molecular Formular: C19H14N6S
• Molecular Mass: 358.41966
• Monoisotopic Mass: 358.10006548
• SMILES: c12c(c3c4c(nc(c3)NCc3cnccc3)[nH]cc4)ncnc1scc2
• Canonical SMILES: c1ccc(cn1)CNc1cc(c2c(n1)[nH]cc2)c1ncnc2c1ccs2
• InChI: InChI=1S/C19H14N6S/c1-2-12(9-20-5-1)10-22-16-8-15(13-3-6-21-18(13)25-16)17-14-4-7-26-19(14)24-11-23-17/h1-9,11H,10H2,(H2,21,22,25)
• InChIKey: GFBJLZUSAYJODZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.1465788
• Log P: 3.148886
• Molar Refractivity: 102.6244 cm^3
• Polarizability: 40.350418 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.829073
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9845824

供应商提供(Chembridge)

• Log P: 2.27
• LOG S: -3.56
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2