(3R,4R)-4-(morpholin-4-yl)-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-3-ol

• ChemBase ID: 462164
• Molecular Formular: C15H20N4O2S
• Molecular Mass: 320.4099
• Monoisotopic Mass: 320.1306969
• SMILES: c1(N2C[C@H]([C@H](N3CCOCC3)CC2)O)c2sccc2ncn1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)c1ncnc2c1scc2
• InChI: InChI=1S/C15H20N4O2S/c20-13-9-19(3-1-12(13)18-4-6-21-7-5-18)15-14-11(2-8-22-14)16-10-17-15/h2,8,10,12-13,20H,1,3-7,9H2/t12-,13-/m1/s1
• InChIKey: UWMAONZOWNTLLK-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(morpholin-4-yl)-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(morpholin-4-yl)-1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(4-morpholinyl)-1-thieno[3,2-d]pyrimidin-4-yl-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.207015
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.485044
• LogD (pH = 7.4): 0.9536873
• Log P: 1.132123
• Molar Refractivity: 86.0552 cm^3
• Polarizability: 33.816696 Å^3
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.96
• LOG S: -1.35
• Polar Surface Area: 61.72 Å^2
• Rotatable Bonds: 2