(3S,4R)-3-methoxy-1-{thieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine

• ChemBase ID: 500379
• Molecular Formular: C12H16N4OS
• Molecular Mass: 264.34664
• Monoisotopic Mass: 264.10448215
• SMILES: c1(N2C[C@@H]([C@@H](CC2)N)OC)c2c(ncn1)scc2
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)c1ncnc2c1ccs2
• InChI: InChI=1S/C12H16N4OS/c1-17-10-6-16(4-2-9(10)13)11-8-3-5-18-12(8)15-7-14-11/h3,5,7,9-10H,2,4,6,13H2,1H3/t9-,10+/m1/s1
• InChIKey: YBLYLKDGBXUBBO-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-methoxy-1-{thieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• IUPAC Traditional name: (3S,4R)-3-methoxy-1-{thieno[2,3-d]pyrimidin-4-yl}piperidin-4-amine
• Synonyms: (3S*,4R*)-3-methoxy-1-thieno[2,3-d]pyrimidin-4-ylpiperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8224324
• LogD (pH = 7.4): -0.7578178
• Log P: 1.1597333
• Molar Refractivity: 71.9872 cm^3
• Polarizability: 27.741297 Å^3
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.23
• LOG S: -0.32
• Polar Surface Area: 64.27 Å^2
• Rotatable Bonds: 2