ethyl 2-[1-({2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)piperidin-2-yl]acetate

• ChemBase编号: 642242
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: n12c(sc(n2)CC)nc(cc1=O)CN1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1cc(=O)n2c(n1)sc(n2)CC
• InChI: InChI=1S/C17H24N4O3S/c1-3-14-19-21-15(22)9-12(18-17(21)25-14)11-20-8-6-5-7-13(20)10-16(23)24-4-2/h9,13H,3-8,10-11H2,1-2H3
• InChIKey: WBTLAMYRNPUEEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[1-({2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)piperidin-2-yl]acetate
• IUPAC传统名: ethyl 2-[1-({2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl}methyl)piperidin-2-yl]acetate
• 别名: ethyl {1-[(2-ethyl-5-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl]-2-piperidinyl}acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.04401
• LogD (pH = 7.4): 2.3432343
• Log P: 2.464212
• 摩尔折射率: 98.3733 cm^3
• 极化性: 37.709244 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.27
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 7