1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid

• ChemBase编号: 625241
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: C1(C(=O)O)(CN(C(=O)Cc2c(nc(nc2C)N)C)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)Cc1c(C)nc(nc1C)N)C(=O)O
• InChI: InChI=1S/C17H26N4O4/c1-11-13(12(2)20-16(18)19-11)9-14(22)21-7-4-5-17(10-21,15(23)24)6-8-25-3/h4-10H2,1-3H3,(H,23,24)(H2,18,19,20)
• InChIKey: FPULGPOMMHOXAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
• 别名: 1-[(2-amino-4,6-dimethyl-5-pyrimidinyl)acetyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9554338
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.7772145
• LogD (pH = 7.4): -3.2695825
• Log P: -1.5354699
• 摩尔折射率: 93.4847 cm^3
• 极化性: 35.23033 Å^3
• 极化表面积: 118.64 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: 6
• 质子供体: 2
• Log P: 0.13
• LOG S: -3.18
• 极化表面积: 118.64 Å^2
• 可自由旋转的化学键: 6