2,2-dimethyl-3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid

• ChemBase编号: 36245
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: C1(C(C1C(=O)O)C(=O)N1CCN(c2ncccn2)CC1)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)C(=O)O)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C15H20N4O3/c1-15(2)10(11(15)13(21)22)12(20)18-6-8-19(9-7-18)14-16-4-3-5-17-14/h3-5,10-11H,6-9H2,1-2H3,(H,21,22)
• InChIKey: RTOGGNKEKCMWCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
• IUPAC传统名: 2,2-dimethyl-3-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
• 别名: 2,2-Dimethyl-3-[(4-pyrimidin-2-ylpiperazin-1-yl)-carbonyl]cyclopropanecarboxylic acid

登记号

• MDL号: MFCD12027534
• PubChem SID: 160999552
• PubChem CID: 25219920

理论计算性质

• Acid pKa: 4.080671
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0270438
• LogD (pH = 7.4): -2.667573
• Log P: 0.1149088
• 摩尔折射率: 80.081 cm^3
• 极化性: 30.276064 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3
• 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