4-(5-ethylpyrimidin-2-yl)-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 683822
• 分子式: C12H18N4O2
• 平均质量: 250.29692
• 单一同位素质量: 250.14297584
• SMILES: C1(CN(c2ncc(cn2)CC)CCN1C)C(=O)O
• Canonical SMILES: CCc1cnc(nc1)N1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C12H18N4O2/c1-3-9-6-13-12(14-7-9)16-5-4-15(2)10(8-16)11(17)18/h6-7,10H,3-5,8H2,1-2H3,(H,17,18)
• InChIKey: UFUYATLAKXQIAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-ethylpyrimidin-2-yl)-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-(5-ethylpyrimidin-2-yl)-1-methylpiperazine-2-carboxylic acid
• 别名: 4-(5-ethylpyrimidin-2-yl)-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.60294574
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3921939
• LogD (pH = 7.4): -1.4585726
• Log P: -1.3920213
• 摩尔折射率: 68.6191 cm^3
• 极化性: 25.677477 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -4.51
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3