[2-(4-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}morpholin-2-yl)ethyl]dimethylamine

• ChemBase编号: 356214
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: c12c(sc(c2C)C)ncnc1N1CC(OCC1)CCN(C)C
• Canonical SMILES: CN(CCC1OCCN(C1)c1ncnc2c1c(C)c(s2)C)C
• InChI: InChI=1S/C16H24N4OS/c1-11-12(2)22-16-14(11)15(17-10-18-16)20-7-8-21-13(9-20)5-6-19(3)4/h10,13H,5-9H2,1-4H3
• InChIKey: VKNHOAZFQHAFKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(4-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}morpholin-2-yl)ethyl]dimethylamine
• IUPAC传统名: [2-(4-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}morpholin-2-yl)ethyl]dimethylamine
• 别名: 2-[4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-2-morpholinyl]-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.296522
• LogD (pH = 7.4): 1.0512078
• Log P: 3.0748768
• 摩尔折射率: 92.4838 cm^3
• 极化性: 34.93152 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -2.74
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3