2-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-1,2-oxazolidin-4-ol

• ChemBase编号: 412671
• 分子式: C11H16N4O3
• 平均质量: 252.26974
• 单一同位素质量: 252.12224039
• SMILES: N1(C(=O)c2c(nc(nc2)N(C)C)C)OCC(C1)O
• Canonical SMILES: OC1CON(C1)C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C11H16N4O3/c1-7-9(4-12-11(13-7)14(2)3)10(17)15-5-8(16)6-18-15/h4,8,16H,5-6H2,1-3H3
• InChIKey: AUJLFHWGVVLIOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-1,2-oxazolidin-4-ol
• IUPAC传统名: 2-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-1,2-oxazolidin-4-ol
• 别名: 2-{[2-(dimethylamino)-4-methyl-5-pyrimidinyl]carbonyl}-4-isoxazolidinol

理论计算性质

JChem

• Acid pKa: 13.925843
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3856004
• LogD (pH = 7.4): -0.38483888
• Log P: -0.384829
• 摩尔折射率: 65.9039 cm^3
• 极化性: 24.183464 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.5
• LOG S: -1.92
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 2