4-[6-(methoxymethyl)pyrimidin-4-yl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 633534
• 分子式: C12H18N4O3
• 平均质量: 266.29632
• 单一同位素质量: 266.13789046
• SMILES: C1(CN(c2cc(ncn2)COC)CCN1C)C(=O)O
• Canonical SMILES: COCc1ncnc(c1)N1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C12H18N4O3/c1-15-3-4-16(6-10(15)12(17)18)11-5-9(7-19-2)13-8-14-11/h5,8,10H,3-4,6-7H2,1-2H3,(H,17,18)
• InChIKey: HBPJTQVLXMMWTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(methoxymethyl)pyrimidin-4-yl]-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[6-(methoxymethyl)pyrimidin-4-yl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-[6-(methoxymethyl)pyrimidin-4-yl]-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.804337
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4895716
• LogD (pH = 7.4): -2.546462
• Log P: -2.4850895
• 摩尔折射率: 70.3893 cm^3
• 极化性: 26.474283 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.59
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4