3-[4-(azocan-1-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl]-1H-indole

• ChemBase ID: 841162
• Molecular Formular: C21H25N5
• Molecular Mass: 347.4567
• Monoisotopic Mass: 347.21099583
• SMILES: c1(c2nc(c3c(n2)CNC3)N2CCCCCCC2)c[nH]c2c1cccc2
• Canonical SMILES: C1CCCCN(CC1)c1nc(nc2c1CNC2)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H25N5/c1-2-6-10-26(11-7-3-1)21-17-12-22-14-19(17)24-20(25-21)16-13-23-18-9-5-4-8-15(16)18/h4-5,8-9,13,22-23H,1-3,6-7,10-12,14H2
• InChIKey: UVIIAURMSHGUKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(azocan-1-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl]-1H-indole
• IUPAC Traditional name: 3-[4-(azocan-1-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl]-1H-indole
• Synonyms: 4-azocan-1-yl-2-(1H-indol-3-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5831995
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3045716
• LogD (pH = 7.4): 3.9856975
• Log P: 4.422555
• Molar Refractivity: 116.5864 cm^3
• Polarizability: 41.86613 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.92
• LOG S: -3.22
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 2