1-{4-methyl-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pyrimidin-5-yl}ethan-1-one

• ChemBase编号: 745302
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c1(nc(c(cn1)C(=O)C)C)N1CCN(Cc2cscc2)CC1
• Canonical SMILES: CC(=O)c1cnc(nc1C)N1CCN(CC1)Cc1cscc1
• InChI: InChI=1S/C16H20N4OS/c1-12-15(13(2)21)9-17-16(18-12)20-6-4-19(5-7-20)10-14-3-8-22-11-14/h3,8-9,11H,4-7,10H2,1-2H3
• InChIKey: GXLAGEFGYYUXFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-methyl-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pyrimidin-5-yl}ethan-1-one
• IUPAC传统名: 1-{4-methyl-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]pyrimidin-5-yl}ethanone
• 别名: 1-{4-methyl-2-[4-(3-thienylmethyl)piperazin-1-yl]pyrimidin-5-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.752961
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9042172
• LogD (pH = 7.4): 1.8338313
• Log P: 1.8776177
• 摩尔折射率: 89.8597 cm^3
• 极化性: 33.4373 Å^3
• 极化表面积: 49.33 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: 2.62
• LOG S: -2.48
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4