2-[4-(dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-4-phenylpyrimidine

• ChemBase编号: 397500
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: c1(C(=O)N2CCN(c3nc(c4ccccc4)ccn3)CC2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCN(CC1)c1nccc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H21N5OS/c1-14-18(27-15(2)22-14)19(26)24-10-12-25(13-11-24)20-21-9-8-17(23-20)16-6-4-3-5-7-16/h3-9H,10-13H2,1-2H3
• InChIKey: HMCCIEQRRCEBJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-4-phenylpyrimidine
• IUPAC传统名: 2-[4-(dimethyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-4-phenylpyrimidine
• 别名: 2-{4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]piperazin-1-yl}-4-phenylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.836354
• LogD (pH = 7.4): 2.8434057
• Log P: 2.8434966
• 摩尔折射率: 106.8776 cm^3
• 极化性: 40.998547 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: 2.33
• LOG S: -3.96
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3