4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]morpholine-2-carboxylic acid

• ChemBase编号: 834514
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N1CC(C(=O)O)OCC1
• Canonical SMILES: OC(=O)C1OCCN(C1)c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C16H18N4O3/c1-10-3-4-12(11(2)18-10)13-5-6-17-16(19-13)20-7-8-23-14(9-20)15(21)22/h3-6,14H,7-9H2,1-2H3,(H,21,22)
• InChIKey: PBNVOFNAUKMTGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]morpholine-2-carboxylic acid
• IUPAC传统名: 4-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]morpholine-2-carboxylic acid
• 别名: 4-[4-(2,6-dimethyl-3-pyridinyl)-2-pyrimidinyl]-2-morpholinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0341463
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.78086877
• LogD (pH = 7.4): -1.875765
• Log P: -0.68473536
• 摩尔折射率: 83.7916 cm^3
• 极化性: 32.95243 Å^3
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.61
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 3