N-methyl-2-[4-(pyrimidin-2-yl)piperazin-1-yl]-N-[1-(1,3-thiazol-5-yl)ethyl]acetamide

• ChemBase编号: 486656
• 分子式: C16H22N6OS
• 平均质量: 346.45048
• 单一同位素质量: 346.15758035
• SMILES: C(=O)(N(C(c1scnc1)C)C)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(N(C(c1cncs1)C)C)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H22N6OS/c1-13(14-10-17-12-24-14)20(2)15(23)11-21-6-8-22(9-7-21)16-18-4-3-5-19-16/h3-5,10,12-13H,6-9,11H2,1-2H3
• InChIKey: BCXVYXSJWJWNBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[4-(pyrimidin-2-yl)piperazin-1-yl]-N-[1-(1,3-thiazol-5-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-[4-(pyrimidin-2-yl)piperazin-1-yl]-N-[1-(1,3-thiazol-5-yl)ethyl]acetamide
• 别名: N-methyl-2-[4-(2-pyrimidinyl)-1-piperazinyl]-N-[1-(1,3-thiazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.3751746
• LogD (pH = 7.4): 0.7273772
• Log P: 0.7343581
• 摩尔折射率: 94.8711 cm^3
• 极化性: 35.66271 Å^3
• 极化表面积: 65.46 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: 5
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.2
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5