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

• ChemBase编号: 534340
• 分子式: C16H22N4O2S2
• 平均质量: 366.50148
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0914545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5697918
• LogD (pH = 7.4): 0.1815146
• Log P: 1.3053281
• 摩尔折射率: 98.5397 cm^3
• 极化性: 38.106544 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.36
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5