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

• ChemBase ID: 664899
• Molecular Formular: C18H19N5S
• Molecular Mass: 337.44196
• Monoisotopic Mass: 337.13611663
• SMILES: c1(nc(nc2c1CNC2)c1cnccc1)NC(c1sccc1)CC
• Canonical SMILES: CCC(c1cccs1)Nc1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C18H19N5S/c1-2-14(16-6-4-8-24-16)21-18-13-10-20-11-15(13)22-17(23-18)12-5-3-7-19-9-12/h3-9,14,20H,2,10-11H2,1H3,(H,21,22,23)
• InChIKey: NSWXNKUVFSZGIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.601658
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1970043
• LogD (pH = 7.4): 2.8879232
• Log P: 3.3286483
• Molar Refractivity: 108.2095 cm^3
• Polarizability: 37.297302 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.5
• LOG S: -1.93
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 5