4-methyl-2-(morpholin-4-yl)pyrimidine-5-carboxylic acid

• ChemBase编号: 122672
• 分子式: C10H13N3O3
• 平均质量: 223.22852
• 单一同位素质量: 223.09569129
• SMILES: c1(nc(c(C(=O)O)cn1)C)N1CCOCC1
• Canonical SMILES: OC(=O)c1cnc(nc1C)N1CCOCC1
• InChI: InChI=1S/C10H13N3O3/c1-7-8(9(14)15)6-11-10(12-7)13-2-4-16-5-3-13/h6H,2-5H2,1H3,(H,14,15)
• InChIKey: PGIPXUSYFVXCJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(morpholin-4-yl)pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-methyl-2-(morpholin-4-yl)pyrimidine-5-carboxylic acid
• 别名: 4-methyl-2-morpholinopyrimidine-5-carboxylic acid

登记号

• PubChem SID: 162217025
• PubChem CID: 16653150

理论计算性质

• Acid pKa: 3.8465686
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3655611
• LogD (pH = 7.4): -2.8863754
• Log P: 0.1602389
• 摩尔折射率: 58.0191 cm^3
• 极化性: 21.208818 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true