N-[2-methoxy-2-(thiophen-2-yl)ethyl]-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 763686
• Molecular Formular: C18H19N5OS
• Molecular Mass: 353.44136
• Monoisotopic Mass: 353.13103125
• SMILES: n1c(c2c(nc1c1ccncc1)CNC2)NCC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)CNc1nc(nc2c1CNC2)c1ccncc1
• InChI: InChI=1S/C18H19N5OS/c1-24-15(16-3-2-8-25-16)11-21-18-13-9-20-10-14(13)22-17(23-18)12-4-6-19-7-5-12/h2-8,15,20H,9-11H2,1H3,(H,21,22,23)
• InChIKey: JIHZLMXFLWTSDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[2-methoxy-2-(2-thienyl)ethyl]-2-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.655983
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.23187302
• LogD (pH = 7.4): 1.9198836
• Log P: 2.3665893
• Molar Refractivity: 109.9804 cm^3
• Polarizability: 37.987366 Å^3
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.52
• LOG S: -1.21
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 6