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

• ChemBase ID: 322628
• Molecular Formular: C21H23N5
• Molecular Mass: 345.44082
• Monoisotopic Mass: 345.19534576
• SMILES: n1c(nc2c(c1NCCCCc1ccccc1)CNC2)c1ccncc1
• Canonical SMILES: C(CNc1nc(nc2c1CNC2)c1ccncc1)CCc1ccccc1
• InChI: InChI=1S/C21H23N5/c1-2-6-16(7-3-1)8-4-5-11-24-21-18-14-23-15-19(18)25-20(26-21)17-9-12-22-13-10-17/h1-3,6-7,9-10,12-13,23H,4-5,8,11,14-15H2,(H,24,25,26)
• InChIKey: YLLUAXNTESWVEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.82179
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4929947
• LogD (pH = 7.4): 3.1813018
• Log P: 3.6286252
• Molar Refractivity: 116.3338 cm^3
• Polarizability: 40.44852 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.27
• LOG S: -2.65
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 7