(1R,3S,5S)-8-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase ID: 725763
• Molecular Formular: C16H21N3OS
• Molecular Mass: 303.42244
• Monoisotopic Mass: 303.14053331
• SMILES: c12c(N3[C@H]4C[C@@H](C[C@@H]3CC4)O)ncnc1sc(c2CC)C
• Canonical SMILES: CCc1c(C)sc2c1c(ncn2)N1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C16H21N3OS/c1-3-13-9(2)21-16-14(13)15(17-8-18-16)19-10-4-5-11(19)7-12(20)6-10/h8,10-12,20H,3-7H2,1-2H3/t10-,11+,12+
• InChIKey: OVCMBXVDZRZHSK-GDNZZTSVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.159237
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4369433
• LogD (pH = 7.4): 3.4428895
• Log P: 3.4429657
• Molar Refractivity: 86.0613 cm^3
• Polarizability: 32.60609 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.7
• LOG S: -3.72
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2