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

• ChemBase ID: 552213
• Molecular Formular: C17H22N6S
• Molecular Mass: 342.46178
• Monoisotopic Mass: 342.16266573
• SMILES: c12c(N3CCC(CC3)NCCc3sc(cc3)C)ncnc1[nH]cn2
• Canonical SMILES: Cc1ccc(s1)CCNC1CCN(CC1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H22N6S/c1-12-2-3-14(24-12)4-7-18-13-5-8-23(9-6-13)17-15-16(20-10-19-15)21-11-22-17/h2-3,10-11,13,18H,4-9H2,1H3,(H,19,20,21,22)
• InChIKey: LDJSJUUHWMXHOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 36.95411 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.660825
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.71495736
• LogD (pH = 7.4): 0.0017460666
• Log P: 1.9204457
• Molar Refractivity: 97.9081 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 2.87
• LOG S: -3.14