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

• ChemBase ID: 757478
• Molecular Formular: C15H20N4OS
• Molecular Mass: 304.4105
• Monoisotopic Mass: 304.13578228
• SMILES: N1(c2c3sccc3ncn2)C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)c1ncnc2c1scc2
• InChI: InChI=1S/C15H20N4OS/c1-3-4-11-7-19(8-13(11)18-10(2)20)15-14-12(5-6-21-14)16-9-17-15/h5-6,9,11,13H,3-4,7-8H2,1-2H3,(H,18,20)/t11-,13-/m1/s1
• InChIKey: KIGIDDXGUZTYBS-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.397594
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3454506
• LogD (pH = 7.4): 2.3525462
• Log P: 2.3526375
• Molar Refractivity: 84.0111 cm^3
• Polarizability: 32.90506 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.38
• LOG S: -4.31
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4