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

• ChemBase ID: 540772
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: n1c(c2c(nc1c1cnccc1)CNC2)N(CC(N1CCOCC1)C)C
• Canonical SMILES: CC(N1CCOCC1)CN(c1nc(nc2c1CNC2)c1cccnc1)C
• InChI: InChI=1S/C19H26N6O/c1-14(25-6-8-26-9-7-25)13-24(2)19-16-11-21-12-17(16)22-18(23-19)15-4-3-5-20-10-15/h3-5,10,14,21H,6-9,11-13H2,1-2H3
• InChIKey: KFMYOQXSWBISON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.8291714
• LogD (pH = 7.4): 1.0234807
• Log P: 1.5525683
• Molar Refractivity: 113.5114 cm^3
• Polarizability: 39.75245 Å^3
• Polar Surface Area: 66.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.06
• LOG S: -0.72
• Polar Surface Area: 66.41 Å^2
• Rotatable Bonds: 5