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

• ChemBase ID: 687353
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: N1(c2c3c(ncn2)scc3)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)c1ncnc2c1ccs2
• InChI: InChI=1S/C19H20N4O2S/c1-12(24)22-17-10-23(18-15-7-8-26-19(15)21-11-20-18)9-16(17)13-3-5-14(25-2)6-4-13/h3-8,11,16-17H,9-10H2,1-2H3,(H,22,24)/t16-,17+/m0/s1
• InChIKey: RMRFZHOBVDNDMN-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.132847
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4101038
• LogD (pH = 7.4): 2.4211025
• Log P: 2.4212446
• Molar Refractivity: 101.6919 cm^3
• Polarizability: 38.839203 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.99
• LOG S: -4.44
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4