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

• ChemBase编号: 732548
• 分子式: C16H23N3OS
• 平均质量: 305.43832
• 单一同位素质量: 305.15618337
• SMILES: c1(=O)n(cnc2c1c(cs2)C)C1CC(NC(C1)(C)C)(C)C
• Canonical SMILES: Cc1csc2c1c(=O)n(cn2)C1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C16H23N3OS/c1-10-8-21-13-12(10)14(20)19(9-17-13)11-6-15(2,3)18-16(4,5)7-11/h8-9,11,18H,6-7H2,1-5H3
• InChIKey: XUCRNNUTAGICRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 5-methyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thieno[2,3-d]pyrimidin-4-one
• 别名: 5-methyl-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): -0.7874059
• LogD (pH = 7.4): -0.34827504
• Log P: 2.4463387
• 摩尔折射率: 87.3734 cm^3
• 极化性: 32.794174 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: 2.5
• LOG S: -3.56
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 1