2-methyl-2-[4-(morpholin-4-yl)-2-(thiomorpholin-4-yl)pyrimidin-5-yl]propanoic acid

• ChemBase编号: 732162
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CCSCC1)N1CCOCC1
• Canonical SMILES: OC(=O)C(c1cnc(nc1N1CCOCC1)N1CCSCC1)(C)C
• InChI: InChI=1S/C16H24N4O3S/c1-16(2,14(21)22)12-11-17-15(20-5-9-24-10-6-20)18-13(12)19-3-7-23-8-4-19/h11H,3-10H2,1-2H3,(H,21,22)
• InChIKey: TZQODKWZHVYHBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-[4-(morpholin-4-yl)-2-(thiomorpholin-4-yl)pyrimidin-5-yl]propanoic acid
• IUPAC传统名: 2-methyl-2-[4-(morpholin-4-yl)-2-(thiomorpholin-4-yl)pyrimidin-5-yl]propanoic acid
• 别名: 2-methyl-2-(4-morpholin-4-yl-2-thiomorpholin-4-ylpyrimidin-5-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8430984
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7322684
• LogD (pH = 7.4): -0.03578843
• Log P: 0.7623368
• 摩尔折射率: 96.6567 cm^3
• 极化性: 35.77723 Å^3
• 极化表面积: 78.79 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: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.52
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4