N-(1,3-benzothiazol-6-yl)-4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxamide

• ChemBase编号: 468697
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: C(=O)(N1CCN(c2cc(ncn2)CC)CC1)Nc1cc2scnc2cc1
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)C(=O)Nc1ccc2c(c1)scn2
• InChI: InChI=1S/C18H20N6OS/c1-2-13-10-17(20-11-19-13)23-5-7-24(8-6-23)18(25)22-14-3-4-15-16(9-14)26-12-21-15/h3-4,9-12H,2,5-8H2,1H3,(H,22,25)
• InChIKey: YWYXPGNECVNXHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-6-yl)-4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(1,3-benzothiazol-6-yl)-4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxamide
• 别名: N-1,3-benzothiazol-6-yl-4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.985975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2550159
• LogD (pH = 7.4): 2.696011
• Log P: 2.7060816
• 摩尔折射率: 103.2066 cm^3
• 极化性: 38.982086 Å^3
• 极化表面积: 74.25 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: 1
• Log P: 1.14
• LOG S: -2.86
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3