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

• ChemBase编号: 736615
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CCOCC1)N1CCOCC1
• Canonical SMILES: OC(=O)C(c1cnc(nc1N1CCOCC1)N1CCOCC1)(C)C
• InChI: InChI=1S/C16H24N4O4/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: FODWAERDXAISOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.782391
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.14732341
• LogD (pH = 7.4): -0.64152646
• Log P: 0.17772566
• 摩尔折射率: 90.3711 cm^3
• 极化性: 33.44361 Å^3
• 极化表面积: 88.02 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: 6
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.65
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 4