1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(3-{thieno[2,3-d]pyrimidin-4-yl}phenyl)-1H-pyrazole

• ChemBase编号: 569100
• 分子式: C21H18N6S
• 平均质量: 386.47282
• 单一同位素质量: 386.13136561
• SMILES: c12c(c3cc(c4nn(Cc5n(ccn5)CC)cc4)ccc3)ncnc1scc2
• Canonical SMILES: CCn1ccnc1Cn1ccc(n1)c1cccc(c1)c1ncnc2c1ccs2
• InChI: InChI=1S/C21H18N6S/c1-2-26-10-8-22-19(26)13-27-9-6-18(25-27)15-4-3-5-16(12-15)20-17-7-11-28-21(17)24-14-23-20/h3-12,14H,2,13H2,1H3
• InChIKey: REJLJKRSKPAZQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-(3-{thieno[2,3-d]pyrimidin-4-yl}phenyl)-1H-pyrazole
• IUPAC传统名: 1-[(1-ethylimidazol-2-yl)methyl]-3-(3-{thieno[2,3-d]pyrimidin-4-yl}phenyl)pyrazole
• 别名: 4-(3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)thieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2766392
• LogD (pH = 7.4): 4.001227
• Log P: 4.0468874
• 摩尔折射率: 120.9865 cm^3
• 极化性: 44.576492 Å^3
• 极化表面积: 61.42 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: 3.34
• LOG S: -4.87
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5