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

• ChemBase ID: 489666
• Molecular Formular: C18H18N6S
• Molecular Mass: 350.44072
• Monoisotopic Mass: 350.13136561
• SMILES: c1(c2c3sccc3ncn2)c2c(nc(c1)NC1CCNCC1)[nH]cc2
• Canonical SMILES: N1CCC(CC1)Nc1cc(c2c(n1)[nH]cc2)c1ncnc2c1scc2
• InChI: InChI=1S/C18H18N6S/c1-5-19-6-2-11(1)23-15-9-13(12-3-7-20-18(12)24-15)16-17-14(4-8-25-17)21-10-22-16/h3-4,7-11,19H,1-2,5-6H2,(H2,20,23,24)
• InChIKey: NTHVDWKIIQUKCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.819917
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.9707549
• LogD (pH = 7.4): -0.19199051
• Log P: 2.3042316
• Molar Refractivity: 100.0005 cm^3
• Polarizability: 40.50347 Å^3
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.94
• LOG S: -4.37
• Polar Surface Area: 78.52 Å^2
• Rotatable Bonds: 3