ethyl 2-(4-{2-methylthieno[2,3-d]pyrimidin-4-yl}morpholin-3-yl)acetate

• ChemBase编号: 777508
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: c1(c2c(nc(n1)C)scc2)N1C(CC(=O)OCC)COCC1
• Canonical SMILES: CCOC(=O)CC1COCCN1c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C15H19N3O3S/c1-3-21-13(19)8-11-9-20-6-5-18(11)14-12-4-7-22-15(12)17-10(2)16-14/h4,7,11H,3,5-6,8-9H2,1-2H3
• InChIKey: VLSDOMBKWHRUSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-{2-methylthieno[2,3-d]pyrimidin-4-yl}morpholin-3-yl)acetate
• IUPAC传统名: ethyl 2-(4-{2-methylthieno[2,3-d]pyrimidin-4-yl}morpholin-3-yl)acetate
• 别名: ethyl [4-(2-methylthieno[2,3-d]pyrimidin-4-yl)morpholin-3-yl]acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3598669
• LogD (pH = 7.4): 2.5130882
• Log P: 2.5154498
• 摩尔折射率: 84.4279 cm^3
• 极化性: 32.46551 Å^3
• 极化表面积: 64.55 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: 0
• Log P: 2.56
• LOG S: -3.73
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5