N-[(3S,4R)-4-(propan-2-yl)-1-{thieno[3,2-d]pyrimidin-4-yl}pyrrolidin-3-yl]acetamide

• ChemBase ID: 475190
• Molecular Formular: C15H20N4OS
• Molecular Mass: 304.4105
• Monoisotopic Mass: 304.13578228
• SMILES: N1(c2c3sccc3ncn2)C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)c1ncnc2c1scc2
• InChI: InChI=1S/C15H20N4OS/c1-9(2)11-6-19(7-13(11)18-10(3)20)15-14-12(4-5-21-14)16-8-17-15/h4-5,8-9,11,13H,6-7H2,1-3H3,(H,18,20)/t11-,13+/m0/s1
• InChIKey: DMKISFCXKUWHDV-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(propan-2-yl)-1-{thieno[3,2-d]pyrimidin-4-yl}pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-isopropyl-1-{thieno[3,2-d]pyrimidin-4-yl}pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-4-isopropyl-1-thieno[3,2-d]pyrimidin-4-yl-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.397202
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1879025
• LogD (pH = 7.4): 2.1949968
• Log P: 2.195088
• Molar Refractivity: 83.9587 cm^3
• Polarizability: 32.90506 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.2
• LOG S: -4.15
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3