methyl 4-[6-(methoxymethyl)pyrimidin-4-yl]piperazine-1-carboxylate

• ChemBase编号: 732295
• 分子式: C12H18N4O3
• 平均质量: 266.29632
• 单一同位素质量: 266.13789046
• SMILES: c1(N2CCN(C(=O)OC)CC2)cc(ncn1)COC
• Canonical SMILES: COCc1ncnc(c1)N1CCN(CC1)C(=O)OC
• InChI: InChI=1S/C12H18N4O3/c1-18-8-10-7-11(14-9-13-10)15-3-5-16(6-4-15)12(17)19-2/h7,9H,3-6,8H2,1-2H3
• InChIKey: WBVQQDKOQKCLIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[6-(methoxymethyl)pyrimidin-4-yl]piperazine-1-carboxylate
• IUPAC传统名: methyl 4-[6-(methoxymethyl)pyrimidin-4-yl]piperazine-1-carboxylate
• 别名: methyl 4-[6-(methoxymethyl)pyrimidin-4-yl]piperazine-1-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.39073938
• LogD (pH = 7.4): 0.40263668
• Log P: 0.40279052
• 摩尔折射率: 70.4542 cm^3
• 极化性: 26.344923 Å^3
• 极化表面积: 67.79 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: 5
• 质子供体: 0
• Log P: -0.98
• LOG S: -2.29
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4