N-[1-(1H-indol-5-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase ID: 375035
• Molecular Formular: C20H23N7
• Molecular Mass: 361.44352
• Monoisotopic Mass: 361.20149377
• SMILES: c12c(N3CCC(NC(c4cc5c([nH]cc5)cc4)C)CC3)ncnc1[nH]cn2
• Canonical SMILES: CC(c1ccc2c(c1)cc[nH]2)NC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C20H23N7/c1-13(14-2-3-17-15(10-14)4-7-21-17)26-16-5-8-27(9-6-16)20-18-19(23-11-22-18)24-12-25-20/h2-4,7,10-13,16,21,26H,5-6,8-9H2,1H3,(H,22,23,24,25)
• InChIKey: DIAYYDWFUNOBIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-indol-5-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine
• IUPAC Traditional name: N-[1-(1H-indol-5-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine
• Synonyms: N-[1-(1H-indol-5-yl)ethyl]-1-(9H-purin-6-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.548045
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0323665
• LogD (pH = 7.4): -0.10855527
• Log P: 1.7238759
• Molar Refractivity: 106.6018 cm^3
• Polarizability: 41.845783 Å^3
• Polar Surface Area: 85.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.92
• LOG S: -4.43
• Polar Surface Area: 85.52 Å^2
• Rotatable Bonds: 4