[(5-methylthiophen-2-yl)methyl]({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amine

• ChemBase编号: 551190
• 分子式: C21H25N5S
• 平均质量: 379.5217
• 单一同位素质量: 379.18306683
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNCc2sc(cc2)C)cccn1
• Canonical SMILES: Cc1ccc(s1)CNCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C21H25N5S/c1-17-7-8-19(27-17)16-22-15-18-5-4-10-24-21(18)26-13-11-25(12-14-26)20-6-2-3-9-23-20/h2-10,22H,11-16H2,1H3
• InChIKey: XYLJOKGPLVVPEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-methylthiophen-2-yl)methyl]({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amine
• IUPAC传统名: [(5-methylthiophen-2-yl)methyl]({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amine
• 别名: 1-(5-methyl-2-thienyl)-N-({2-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinyl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.94202393
• LogD (pH = 7.4): 3.5389426
• Log P: 4.414664
• 摩尔折射率: 113.1552 cm^3
• 极化性: 42.252934 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -5.52
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6