N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(9H-purin-6-yl)piperidin-4-amine

• ChemBase ID: 354044
• Molecular Formular: C16H22N8S
• Molecular Mass: 358.46448
• Monoisotopic Mass: 358.16881374
• SMILES: c12c(N3CCC(CC3)NCCCc3nc(sc3)N)ncnc1[nH]cn2
• Canonical SMILES: Nc1scc(n1)CCCNC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C16H22N8S/c17-16-23-12(8-25-16)2-1-5-18-11-3-6-24(7-4-11)15-13-14(20-9-19-13)21-10-22-15/h8-11,18H,1-7H2,(H2,17,23)(H,19,20,21,22)
• InChIKey: WSGUATKKSHRGSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(9H-purin-6-yl)piperidin-4-amine
• IUPAC Traditional name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(9H-purin-6-yl)piperidin-4-amine
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-1-(9H-purin-6-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.672851
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.5020783
• LogD (pH = 7.4): -1.7525835
• Log P: 0.17336838
• Molar Refractivity: 99.4108 cm^3
• Polarizability: 37.308304 Å^3
• Polar Surface Area: 108.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.93
• LOG S: -1.6
• Polar Surface Area: 108.64 Å^2
• Rotatable Bonds: 6