2-[2-(dimethylamino)-4-(morpholin-4-yl)pyrimidin-5-yl]-2-methylpropanoic acid

• ChemBase编号: 642953
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N(C)C)N1CCOCC1
• Canonical SMILES: CN(c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C)C
• InChI: InChI=1S/C14H22N4O3/c1-14(2,12(19)20)10-9-15-13(17(3)4)16-11(10)18-5-7-21-8-6-18/h9H,5-8H2,1-4H3,(H,19,20)
• InChIKey: QUGJRRBFWKFPNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8398013
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.36915743
• LogD (pH = 7.4): -0.33713987
• Log P: 0.39614913
• 摩尔折射率: 81.2966 cm^3
• 极化性: 29.7637 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: 1.0
• LOG S: -1.81
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4