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

• ChemBase ID: 432920
• Molecular Formular: C18H20N6S
• Molecular Mass: 352.4566
• Monoisotopic Mass: 352.14701567
• SMILES: n1c(nc2c(c1NCc1nc(sc1)CCC)CNC2)c1cnccc1
• Canonical SMILES: CCCc1scc(n1)CNc1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C18H20N6S/c1-2-4-16-22-13(11-25-16)8-21-18-14-9-20-10-15(14)23-17(24-18)12-5-3-6-19-7-12/h3,5-7,11,20H,2,4,8-10H2,1H3,(H,21,23,24)
• InChIKey: CLHCAMUOSTWEJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.808512
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.4011747
• LogD (pH = 7.4): 2.0930836
• Log P: 2.5343456
• Molar Refractivity: 110.7316 cm^3
• Polarizability: 38.17831 Å^3
• Polar Surface Area: 75.62 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: 0.89
• LOG S: -1.52
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 6