4-{[3-(dimethylamino)-2,2-dimethylpropyl]amino}pyrimidine-5-carboxylic acid

• ChemBase编号: 359557
• 分子式: C12H20N4O2
• 平均质量: 252.3128
• 单一同位素质量: 252.1586259
• SMILES: c1(c(ncnc1)NCC(CN(C)C)(C)C)C(=O)O
• Canonical SMILES: CN(CC(CNc1ncncc1C(=O)O)(C)C)C
• InChI: InChI=1S/C12H20N4O2/c1-12(2,7-16(3)4)6-14-10-9(11(17)18)5-13-8-15-10/h5,8H,6-7H2,1-4H3,(H,17,18)(H,13,14,15)
• InChIKey: QQGUCSVYTVRKIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(dimethylamino)-2,2-dimethylpropyl]amino}pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-{[3-(dimethylamino)-2,2-dimethylpropyl]amino}pyrimidine-5-carboxylic acid
• 别名: 4-{[3-(dimethylamino)-2,2-dimethylpropyl]amino}pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5281014
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5548253
• LogD (pH = 7.4): -1.2627902
• Log P: -1.2691231
• 摩尔折射率: 72.1296 cm^3
• 极化性: 26.445244 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.83
• LOG S: -2.34
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6