2-[4-(2-methyl-4-phenylpyridine-3-carbonyl)piperazin-1-yl]pyrimidine

• ChemBase编号: 745909
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(C(=O)N2CCN(c3ncccn3)CC2)c(c2ccccc2)ccnc1C
• Canonical SMILES: Cc1nccc(c1C(=O)N1CCN(CC1)c1ncccn1)c1ccccc1
• InChI: InChI=1S/C21H21N5O/c1-16-19(18(8-11-22-16)17-6-3-2-4-7-17)20(27)25-12-14-26(15-13-25)21-23-9-5-10-24-21/h2-11H,12-15H2,1H3
• InChIKey: DRQIBWZPAPVFPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methyl-4-phenylpyridine-3-carbonyl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 2-[4-(2-methyl-4-phenylpyridine-3-carbonyl)piperazin-1-yl]pyrimidine
• 别名: 2-{4-[(2-methyl-4-phenylpyridin-3-yl)carbonyl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2178667
• LogD (pH = 7.4): 2.324131
• Log P: 2.3256767
• 摩尔折射率: 105.6595 cm^3
• 极化性: 40.567482 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.47
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3