4-[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]pyrimidine-5-carboxylic acid

• ChemBase编号: 851122
• 分子式: C12H14N6O2
• 平均质量: 274.27856
• 单一同位素质量: 274.11782372
• SMILES: c1(c(C(=O)O)cncn1)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(c1ncncc1C(=O)O)C
• InChI: InChI=1S/C12H14N6O2/c1-13-12-15-3-8(4-16-12)6-18(2)10-9(11(19)20)5-14-7-17-10/h3-5,7H,6H2,1-2H3,(H,19,20)(H,13,15,16)
• InChIKey: BPTJWPVNFRMKMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-[methyl({[2-(methylamino)pyrimidin-5-yl]methyl})amino]pyrimidine-5-carboxylic acid
• 别名: 4-(methyl{[2-(methylamino)pyrimidin-5-yl]methyl}amino)pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.371865
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -1.0472379
• LogD (pH = 7.4): -2.5647488
• Log P: -0.778154
• 摩尔折射率: 76.1373 cm^3
• 极化性: 26.55905 Å^3
• 极化表面积: 104.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.5
• LOG S: -1.93
• 极化表面积: 104.13 Å^2
• 可自由旋转的化学键: 5