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

• ChemBase ID: 831961
• Molecular Formular: C20H22N6
• Molecular Mass: 346.42888
• Monoisotopic Mass: 346.19059473
• SMILES: n1c(nc2c(c1NCCCCc1ncccc1)CNC2)c1cnccc1
• Canonical SMILES: C(CNc1nc(nc2c1CNC2)c1cccnc1)CCc1ccccn1
• InChI: InChI=1S/C20H22N6/c1-3-10-23-16(7-1)8-2-4-11-24-20-17-13-22-14-18(17)25-19(26-20)15-6-5-9-21-12-15/h1,3,5-7,9-10,12,22H,2,4,8,11,13-14H2,(H,24,25,26)
• InChIKey: WIQLMNACPKULTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.769629
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.14541844
• LogD (pH = 7.4): 1.8753303
• Log P: 2.3245099
• Molar Refractivity: 113.7531 cm^3
• Polarizability: 39.528698 Å^3
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.96
• LOG S: -0.24
• Polar Surface Area: 75.62 Å^2
• Rotatable Bonds: 7