5-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine

• ChemBase编号: 636560
• 分子式: C19H22N6S
• 平均质量: 366.48318
• 单一同位素质量: 366.16266573
• SMILES: c1(N2CCN(Cc3cnc(c4sccc4)nc3)CC2)cc(ncn1)CC
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C19H22N6S/c1-2-16-10-18(23-14-22-16)25-7-5-24(6-8-25)13-15-11-20-19(21-12-15)17-4-3-9-26-17/h3-4,9-12,14H,2,5-8,13H2,1H3
• InChIKey: FOMRBHRRCBQTRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 5-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine
• 别名: 5-{[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]methyl}-2-(2-thienyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6601858
• LogD (pH = 7.4): 3.1465995
• Log P: 3.2556257
• 摩尔折射率: 116.3108 cm^3
• 极化性: 40.032574 Å^3
• 极化表面积: 58.04 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: 2.25
• LOG S: -2.79
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5