N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 388493
• Molecular Formular: C17H18N6S
• Molecular Mass: 338.43002
• Monoisotopic Mass: 338.13136561
• SMILES: n1c(nc2c(c1NCc1nc(cs1)CC)CNC2)c1cnccc1
• Canonical SMILES: CCc1csc(n1)CNc1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C17H18N6S/c1-2-12-10-24-15(21-12)9-20-17-13-7-19-8-14(13)22-16(23-17)11-4-3-5-18-6-11/h3-6,10,19H,2,7-9H2,1H3,(H,20,22,23)
• InChIKey: ZBBIQLKVYUWUNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• Synonyms: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-(3-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.312624
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.018199591
• LogD (pH = 7.4): 1.6730214
• Log P: 2.1141064
• Molar Refractivity: 106.1306 cm^3
• Polarizability: 36.337566 Å^3
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.98
• LOG S: -1.5
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 5