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

• ChemBase ID: 458190
• Molecular Formular: C15H19N5O
• Molecular Mass: 285.34426
• Monoisotopic Mass: 285.15896025
• SMILES: n1c(nc2c(c1NCCCOC)CNC2)c1cnccc1
• Canonical SMILES: COCCCNc1nc(nc2c1CNC2)c1cccnc1
• InChI: InChI=1S/C15H19N5O/c1-21-7-3-6-18-15-12-9-17-10-13(12)19-14(20-15)11-4-2-5-16-8-11/h2,4-5,8,17H,3,6-7,9-10H2,1H3,(H,18,19,20)
• InChIKey: SFGUEACHTUQBLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.614727
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3924268
• LogD (pH = 7.4): 0.29938728
• Log P: 0.74199593
• Molar Refractivity: 93.6731 cm^3
• Polarizability: 31.586464 Å^3
• Polar Surface Area: 71.96 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: -0.56
• LOG S: 0.2
• Polar Surface Area: 71.96 Å^2
• Rotatable Bonds: 6