2-(2-{[(2,5-dimethylphenyl)methyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)-2-methylpropanoic acid

• ChemBase编号: 543256
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(c(C(C(=O)O)(C)C)cnc(n1)NCc1c(ccc(c1)C)C)N1CCOCC1
• Canonical SMILES: Cc1ccc(c(c1)CNc1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C)C
• InChI: InChI=1S/C21H28N4O3/c1-14-5-6-15(2)16(11-14)12-22-20-23-13-17(21(3,4)19(26)27)18(24-20)25-7-9-28-10-8-25/h5-6,11,13H,7-10,12H2,1-4H3,(H,26,27)(H,22,23,24)
• InChIKey: OJVCLYJHKWDADF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(2,5-dimethylphenyl)methyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)-2-methylpropanoic acid
• IUPAC传统名: 2-(2-{[(2,5-dimethylphenyl)methyl]amino}-4-(morpholin-4-yl)pyrimidin-5-yl)-2-methylpropanoic acid
• 别名: 2-{2-[(2,5-dimethylbenzyl)amino]-4-morpholin-4-ylpyrimidin-5-yl}-2-methylpropanoic acid

理论计算性质

JChem

• Acid pKa: 3.706976
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.4754682
• LogD (pH = 7.4): 1.8245524
• Log P: 2.4979682
• 摩尔折射率: 111.7568 cm^3
• 极化性: 40.991272 Å^3
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.35
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 6