5-{1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-imidazol-2-yl}-2-(thiophen-2-yl)pyrimidine

• ChemBase编号: 576595
• 分子式: C17H15N5S2
• 平均质量: 353.4645
• 单一同位素质量: 353.07688751
• SMILES: c1(n(ccn1)CCc1c(ncs1)C)c1cnc(nc1)c1sccc1
• Canonical SMILES: Cc1ncsc1CCn1ccnc1c1cnc(nc1)c1cccs1
• InChI: InChI=1S/C17H15N5S2/c1-12-14(24-11-21-12)4-6-22-7-5-18-17(22)13-9-19-16(20-10-13)15-3-2-8-23-15/h2-3,5,7-11H,4,6H2,1H3
• InChIKey: JLFFKKYZGJATFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-imidazol-2-yl}-2-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 5-{1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazol-2-yl}-2-(thiophen-2-yl)pyrimidine
• 别名: 5-{1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-1H-imidazol-2-yl}-2-(2-thienyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7089415
• LogD (pH = 7.4): 3.0888047
• Log P: 3.0974739
• 摩尔折射率: 117.0384 cm^3
• 极化性: 37.224648 Å^3
• 极化表面积: 56.49 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: 2.07
• LOG S: -3.54
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 5