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

• ChemBase ID: 706669
• Molecular Formular: C19H17N5O2
• Molecular Mass: 347.37058
• Monoisotopic Mass: 347.13822481
• SMILES: n1c(nc2c(c1NCc1cc3c(OCO3)cc1)CNC2)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1nc(NCc2ccc3c(c2)OCO3)c2c(n1)CNC2
• InChI: InChI=1S/C19H17N5O2/c1-2-13(8-20-5-1)18-23-15-10-21-9-14(15)19(24-18)22-7-12-3-4-16-17(6-12)26-11-25-16/h1-6,8,21H,7,9-11H2,(H,22,23,24)
• InChIKey: UEPOURZMGCBKNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.913092
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.06802612
• LogD (pH = 7.4): 1.759364
• Log P: 2.2009459
• Molar Refractivity: 108.1437 cm^3
• Polarizability: 37.4241 Å^3
• Polar Surface Area: 81.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.8
• LOG S: -1.41
• Polar Surface Area: 81.19 Å^2
• Rotatable Bonds: 4