methyl 6-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]pyrimidine-4-carboxylate

• ChemBase编号: 773042
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(c2cc(C(=O)OC)ncn2)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: COC(=O)c1ncnc(c1)N1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C18H22N4O2/c1-13-6-4-5-7-16(13)21-8-9-22(14(2)11-21)17-10-15(18(23)24-3)19-12-20-17/h4-7,10,12,14H,8-9,11H2,1-3H3
• InChIKey: NXFGNMNQVZMJOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]pyrimidine-4-carboxylate
• IUPAC传统名: methyl 6-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]pyrimidine-4-carboxylate
• 别名: methyl 6-[2-methyl-4-(2-methylphenyl)-1-piperazinyl]-4-pyrimidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6047728
• LogD (pH = 7.4): 3.6097367
• Log P: 3.6098003
• 摩尔折射率: 95.1263 cm^3
• 极化性: 35.08685 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: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.83
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4