2-[4-(3-methoxy-5-methylthiophene-2-carbonyl)piperazin-1-yl]-4,6-dimethylpyrimidine

• ChemBase编号: 600064
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(C(=O)N2CCN(c3nc(cc(n3)C)C)CC2)c(cc(s1)C)OC
• Canonical SMILES: COc1cc(sc1C(=O)N1CCN(CC1)c1nc(C)cc(n1)C)C
• InChI: InChI=1S/C17H22N4O2S/c1-11-9-12(2)19-17(18-11)21-7-5-20(6-8-21)16(22)15-14(23-4)10-13(3)24-15/h9-10H,5-8H2,1-4H3
• InChIKey: UHGMXWHNCOGNEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-methoxy-5-methylthiophene-2-carbonyl)piperazin-1-yl]-4,6-dimethylpyrimidine
• IUPAC传统名: 2-[4-(3-methoxy-5-methylthiophene-2-carbonyl)piperazin-1-yl]-4,6-dimethylpyrimidine
• 别名: 2-{4-[(3-methoxy-5-methyl-2-thienyl)carbonyl]piperazin-1-yl}-4,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3170915
• LogD (pH = 7.4): 2.4269626
• Log P: 2.428565
• 摩尔折射率: 95.6811 cm^3
• 极化性: 35.260983 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 3.05
• LOG S: -4.33
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3