1-(3,5-dimethylphenyl)-4-[4-(pyridin-3-yl)pyrimidin-2-yl]piperazin-2-one

• ChemBase编号: 689801
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: N1(C(=O)CN(c2nc(c3cnccc3)ccn2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)c1nccc(n1)c1cccnc1
• InChI: InChI=1S/C21H21N5O/c1-15-10-16(2)12-18(11-15)26-9-8-25(14-20(26)27)21-23-7-5-19(24-21)17-4-3-6-22-13-17/h3-7,10-13H,8-9,14H2,1-2H3
• InChIKey: ZWOUESNLPQTUKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-[4-(pyridin-3-yl)pyrimidin-2-yl]piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-[4-(pyridin-3-yl)pyrimidin-2-yl]piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-[4-(3-pyridinyl)-2-pyrimidinyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.295186
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2592778
• LogD (pH = 7.4): 3.283322
• Log P: 3.2836378
• 摩尔折射率: 105.2954 cm^3
• 极化性: 40.699696 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: 3.33
• LOG S: -4.41
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3