5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 659513
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: C(=O)(N1CCN(c2ccc(cc2)OC)CC1)c1cnc(nc1)c1cnccc1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C21H21N5O2/c1-28-19-6-4-18(5-7-19)25-9-11-26(12-10-25)21(27)17-14-23-20(24-15-17)16-3-2-8-22-13-16/h2-8,13-15H,9-12H2,1H3
• InChIKey: KGWCJHFVASCVBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-(pyridin-3-yl)pyrimidine
• 别名: 5-{[4-(4-methoxyphenyl)piperazin-1-yl]carbonyl}-2-pyridin-3-ylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.019174
• LogD (pH = 7.4): 2.0403893
• Log P: 2.0406635
• 摩尔折射率: 117.8601 cm^3
• 极化性: 40.64601 Å^3
• 极化表面积: 71.45 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: 0.46
• LOG S: -2.33
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 4