2-(1H-indol-3-yl)-N-(3-methoxypropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 594328
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1(c2nc(c3c(n2)CNC3)NCCCOC)c[nH]c2c1cccc2
• Canonical SMILES: COCCCNc1nc(nc2c1CNC2)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H21N5O/c1-24-8-4-7-20-17-14-9-19-11-16(14)22-18(23-17)13-10-21-15-6-3-2-5-12(13)15/h2-3,5-6,10,19,21H,4,7-9,11H2,1H3,(H,20,22,23)
• InChIKey: QWNXFUDYGJCNLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.584774
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.030383939
• LogD (pH = 7.4): 1.6531243
• Log P: 2.094962
• Molar Refractivity: 106.9165 cm^3
• Polarizability: 37.721817 Å^3
• Polar Surface Area: 74.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.44
• LOG S: -0.93
• Polar Surface Area: 74.86 Å^2
• Rotatable Bonds: 6