2,4-dimethyl-5-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]pyrimidine

• ChemBase编号: 840753
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c1(C(=O)N2CCN(C(=O)c3sccc3)CC2)c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)N1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C16H18N4O2S/c1-11-13(10-17-12(2)18-11)15(21)19-5-7-20(8-6-19)16(22)14-4-3-9-23-14/h3-4,9-10H,5-8H2,1-2H3
• InChIKey: JBAFFLHXPWBNHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-5-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]pyrimidine
• IUPAC传统名: 2,4-dimethyl-5-[4-(thiophene-2-carbonyl)piperazine-1-carbonyl]pyrimidine
• 别名: 2,4-dimethyl-5-{[4-(2-thienylcarbonyl)-1-piperazinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7851897
• LogD (pH = 7.4): 0.78543943
• Log P: 0.78544265
• 摩尔折射率: 88.6917 cm^3
• 极化性: 32.710674 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.75
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2