1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)ethan-1-one

• ChemBase ID: 534340
• Molecular Formular: C16H22N4O2S2
• Molecular Mass: 366.50148
• Monoisotopic Mass: 366.11841796
• SMILES: N1(C[C@@H](C[C@H]1CO)N(C)C)C(=O)CSc1c2c(sc(c2)C)ncn1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)CSc1ncnc2c1cc(s2)C)N(C)C
• InChI: InChI=1S/C16H22N4O2S2/c1-10-4-13-15(17-9-18-16(13)24-10)23-8-14(22)20-6-11(19(2)3)5-12(20)7-21/h4,9,11-12,21H,5-8H2,1-3H3/t11-,12+/m1/s1
• InChIKey: ZLIDFWMNPKRIBV-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-({6-methylthieno[2,3-d]pyrimidin-4-yl}sulfanyl)ethanone
• Synonyms: ((2S,4R)-4-(dimethylamino)-1-{[(6-methylthieno[2,3-d]pyrimidin-4-yl)thio]acetyl}pyrrolidin-2-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0914545
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5697918
• LogD (pH = 7.4): 0.1815146
• Log P: 1.3053281
• Molar Refractivity: 98.5397 cm^3
• Polarizability: 38.106544 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.74
• LOG S: -3.36
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5