2-(4-{2-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]ethyl}piperazin-1-yl)pyrimidine

• ChemBase编号: 775865
• 分子式: C18H22N6S
• 平均质量: 354.47248
• 单一同位素质量: 354.16266573
• SMILES: c1(c2c(ccs2)C)n(ccn1)CCN1CCN(c2ncccn2)CC1
• Canonical SMILES: Cc1ccsc1c1nccn1CCN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H22N6S/c1-15-3-14-25-16(15)17-19-6-7-23(17)11-8-22-9-12-24(13-10-22)18-20-4-2-5-21-18/h2-7,14H,8-13H2,1H3
• InChIKey: DVCPSJLMPWQMLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{2-[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]ethyl}piperazin-1-yl)pyrimidine
• IUPAC传统名: 2-(4-{2-[2-(3-methylthiophen-2-yl)imidazol-1-yl]ethyl}piperazin-1-yl)pyrimidine
• 别名: 2-(4-{2-[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]ethyl}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): 0.79051447
• LogD (pH = 7.4): 2.5578518
• Log P: 2.9059515
• 摩尔折射率: 112.1202 cm^3
• 极化性: 38.541172 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.01
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5