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

• ChemBase编号: 31819
• 分子式: C12H17N3O2
• 平均质量: 235.28228
• 单一同位素质量: 235.1320768
• SMILES: c1(nc(c(C(=O)O)cn1)C)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)c1ncc(c(n1)C)C(=O)O
• InChI: InChI=1S/C12H17N3O2/c1-8-3-5-15(6-4-8)12-13-7-10(11(16)17)9(2)14-12/h7-8H,3-6H2,1-2H3,(H,16,17)
• InChIKey: WKWJRRHPKSOARW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-methyl-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxylic acid
• 别名: 4-Methyl-2-(4-methyl-piperidin-1-yl)-pyrimidine-5-carboxylic acid

登记号

• MDL号: MFCD09439042
• PubChem SID: 160995126
• PubChem CID: 16653121

理论计算性质

• Acid pKa: 3.8587234
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.008892005
• LogD (pH = 7.4): -1.5300444
• Log P: 1.5009336
• 摩尔折射率: 65.6352 cm^3
• 极化性: 24.125505 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false