methyl 4-{[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}piperazine-1-carboxylate

• ChemBase编号: 671264
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: N1(C(=O)OC)CCN(Cc2cnc(nc2)c2cc3c(cc2)cccc3)CC1
• Canonical SMILES: COC(=O)N1CCN(CC1)Cc1cnc(nc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H22N4O2/c1-27-21(26)25-10-8-24(9-11-25)15-16-13-22-20(23-14-16)19-7-6-17-4-2-3-5-18(17)12-19/h2-7,12-14H,8-11,15H2,1H3
• InChIKey: LJQBOWXKDDEETJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}piperazine-1-carboxylate
• IUPAC传统名: methyl 4-{[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}piperazine-1-carboxylate
• 别名: methyl 4-{[2-(2-naphthyl)pyrimidin-5-yl]methyl}piperazine-1-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3735468
• LogD (pH = 7.4): 3.056911
• Log P: 3.0786366
• 摩尔折射率: 115.0712 cm^3
• 极化性: 41.931583 Å^3
• 极化表面积: 58.56 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: 2.58
• LOG S: -3.04
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4