4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxylic acid

• ChemBase编号: 122671
• 分子式: C11H16N4O2
• 平均质量: 236.27034
• 单一同位素质量: 236.12732577
• SMILES: c1(nc(c(C(=O)O)cn1)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)O
• InChI: InChI=1S/C11H16N4O2/c1-8-9(10(16)17)7-12-11(13-8)15-5-3-14(2)4-6-15/h7H,3-6H2,1-2H3,(H,16,17)
• InChIKey: FMHAXISXKNVJSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxylic acid
• 别名: 4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxylic acid; 4-methyl-2-(4-methyl-1-piperazinyl)-5-pyrimidinecarboxylic acid

登记号

• CAS号: 924834-88-8
• MDL号: MFCD09439071
• PubChem SID: 162217024
• PubChem CID: 16653151

理论计算性质

• Acid pKa: 3.5868204
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2081141
• LogD (pH = 7.4): -2.4890802
• Log P: -2.2134883
• 摩尔折射率: 64.9947 cm^3
• 极化性: 23.8236 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true