3-{4-[(2-ethylpyrimidin-4-yl)methyl]piperazin-1-yl}-1,2-benzothiazole

• ChemBase编号: 766635
• 分子式: C18H21N5S
• 平均质量: 339.45784
• 单一同位素质量: 339.1517667
• SMILES: c1(nsc2c1cccc2)N1CCN(Cc2nc(ncc2)CC)CC1
• Canonical SMILES: CCc1nccc(n1)CN1CCN(CC1)c1nsc2c1cccc2
• InChI: InChI=1S/C18H21N5S/c1-2-17-19-8-7-14(20-17)13-22-9-11-23(12-10-22)18-15-5-3-4-6-16(15)24-21-18/h3-8H,2,9-13H2,1H3
• InChIKey: WBGHBXNVYRSFGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(2-ethylpyrimidin-4-yl)methyl]piperazin-1-yl}-1,2-benzothiazole
• IUPAC传统名: 3-{4-[(2-ethylpyrimidin-4-yl)methyl]piperazin-1-yl}-1,2-benzothiazole
• 别名: 3-{4-[(2-ethylpyrimidin-4-yl)methyl]piperazin-1-yl}-1,2-benzisothiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.099567
• LogD (pH = 7.4): 3.6745853
• Log P: 3.6901402
• 摩尔折射率: 99.0315 cm^3
• 极化性: 38.168896 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.26
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4