(1R,3S,5S)-8-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase ID: 663262
• Molecular Formular: C17H24N4OS
• Molecular Mass: 332.46366
• Monoisotopic Mass: 332.16708241
• SMILES: c1(c2c(sc(c2C)C)nc(n1)CCN)N1[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: NCCc1nc(N2[C@@H]3CC[C@H]2C[C@H](C3)O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C17H24N4OS/c1-9-10(2)23-17-15(9)16(19-14(20-17)5-6-18)21-11-3-4-12(21)8-13(22)7-11/h11-13,22H,3-8,18H2,1-2H3/t11-,12+,13+
• InChIKey: QHYFYORFNGQACD-ITGUQSILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-8-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC Traditional name: (1R,3S,5S)-8-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol
• Synonyms: (3-endo)-8-[2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-8-azabicyclo[3.2.1]octan-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.159238
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.24386667
• LogD (pH = 7.4): 0.90933007
• Log P: 2.8890457
• Molar Refractivity: 94.1438 cm^3
• Polarizability: 35.895504 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.46
• LOG S: -1.87
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 3