2-methyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrimidine

• ChemBase编号: 371171
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: C(=O)(N1CCN(CC1)CCOc1ccccc1)c1cnc(nc1)C
• Canonical SMILES: O=C(c1cnc(nc1)C)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C18H22N4O2/c1-15-19-13-16(14-20-15)18(23)22-9-7-21(8-10-22)11-12-24-17-5-3-2-4-6-17/h2-6,13-14H,7-12H2,1H3
• InChIKey: DRDFSLCVQYGUKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-methyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]pyrimidine
• 别名: 2-methyl-5-{[4-(2-phenoxyethyl)-1-piperazinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.25543666
• LogD (pH = 7.4): 1.1857133
• Log P: 1.2295543
• 摩尔折射率: 92.8208 cm^3
• 极化性: 35.261345 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.44
• LOG S: -1.96
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5