5,6-dimethyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 419213
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: c12c(ncn(c1=O)C1CC(NC(C1)(C)C)(C)C)sc(c2C)C
• Canonical SMILES: Cc1sc2c(c1C)c(=O)n(cn2)C1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C17H25N3OS/c1-10-11(2)22-14-13(10)15(21)20(9-18-14)12-7-16(3,4)19-17(5,6)8-12/h9,12,19H,7-8H2,1-6H3
• InChIKey: NZKIFYFXOAMVQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 5,6-dimethyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thieno[2,3-d]pyrimidin-4-one
• 别名: 5,6-dimethyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.14118445
• LogD (pH = 7.4): 0.29759032
• Log P: 3.0921996
• 摩尔折射率: 92.4297 cm^3
• 极化性: 34.553665 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.05
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 1