N-[(5-chlorothiophen-2-yl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase ID: 479746
• Molecular Formular: C15H17ClN6S
• Molecular Mass: 348.85368
• Monoisotopic Mass: 348.09239325
• SMILES: c12c(N3CCC(NCc4sc(cc4)Cl)CC3)ncnc1[nH]cn2
• Canonical SMILES: Clc1ccc(s1)CNC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C15H17ClN6S/c16-12-2-1-11(23-12)7-17-10-3-5-22(6-4-10)15-13-14(19-8-18-13)20-9-21-15/h1-2,8-10,17H,3-7H2,(H,18,19,20,21)
• InChIKey: PBRRPEABTNZOTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chlorothiophen-2-yl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine
• IUPAC Traditional name: N-[(5-chlorothiophen-2-yl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine
• Synonyms: N-[(5-chloro-2-thienyl)methyl]-1-(9H-purin-6-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.899492
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7072604
• LogD (pH = 7.4): 0.847993
• Log P: 2.1005101
• Molar Refractivity: 91.9511 cm^3
• Polarizability: 35.382523 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.97
• LOG S: -3.27
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 4