N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase ID: 394977
• Molecular Formular: C16H22N8S
• Molecular Mass: 358.46448
• Monoisotopic Mass: 358.16881374
• SMILES: c12c(N3CCC(CC3)NCCSc3n(ccn3)C)ncnc1[nH]cn2
• Canonical SMILES: Cn1ccnc1SCCNC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H22N8S/c1-23-8-4-18-16(23)25-9-5-17-12-2-6-24(7-3-12)15-13-14(20-10-19-13)21-11-22-15/h4,8,10-12,17H,2-3,5-7,9H2,1H3,(H,19,20,21,22)
• InChIKey: HCYKLPDBCXMIKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1-(9H-purin-6-yl)piperidin-4-amine
• IUPAC Traditional name: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-1-(9H-purin-6-yl)piperidin-4-amine
• Synonyms: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1-(9H-purin-6-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.026704
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3923695
• LogD (pH = 7.4): -1.1294395
• Log P: 0.543001
• Molar Refractivity: 100.8598 cm^3
• Polarizability: 38.269417 Å^3
• Polar Surface Area: 87.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.87
• LOG S: -2.4
• Polar Surface Area: 87.55 Å^2
• Rotatable Bonds: 6