2-[4-(5,6-dimethylpyridine-3-carbonyl)piperazin-1-yl]-4-phenylpyrimidine

• ChemBase编号: 460594
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(nc(c2ccccc2)ccn1)N1CCN(C(=O)c2cc(c(nc2)C)C)CC1
• Canonical SMILES: O=C(c1cnc(c(c1)C)C)N1CCN(CC1)c1nccc(n1)c1ccccc1
• InChI: InChI=1S/C22H23N5O/c1-16-14-19(15-24-17(16)2)21(28)26-10-12-27(13-11-26)22-23-9-8-20(25-22)18-6-4-3-5-7-18/h3-9,14-15H,10-13H2,1-2H3
• InChIKey: YIOGWSOGMFYNIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5,6-dimethylpyridine-3-carbonyl)piperazin-1-yl]-4-phenylpyrimidine
• IUPAC传统名: 2-[4-(5,6-dimethylpyridine-3-carbonyl)piperazin-1-yl]-4-phenylpyrimidine
• 别名: 2-{4-[(5,6-dimethylpyridin-3-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): 3.1426697
• LogD (pH = 7.4): 3.223819
• Log P: 3.2249484
• 摩尔折射率: 110.3287 cm^3
• 极化性: 42.33272 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: 2.73
• LOG S: -4.25
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 3