5-({2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 406921
• 分子式: C18H31N5S
• 平均质量: 349.53724
• 单一同位素质量: 349.23001702
• SMILES: N1(Cc2cnc(nc2)SC)C(CCN2CCN(CC2)C)CCCC1
• Canonical SMILES: CSc1ncc(cn1)CN1CCCCC1CCN1CCN(CC1)C
• InChI: InChI=1S/C18H31N5S/c1-21-9-11-22(12-10-21)8-6-17-5-3-4-7-23(17)15-16-13-19-18(24-2)20-14-16/h13-14,17H,3-12,15H2,1-2H3
• InChIKey: VSPRMCZLVJAOPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 5-({2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)-2-(methylsulfanyl)pyrimidine
• 别名: 5-({2-[2-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)-2-(methylthio)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0661042
• LogD (pH = 7.4): 0.33106464
• Log P: 2.1339924
• 摩尔折射率: 104.7167 cm^3
• 极化性: 40.524956 Å^3
• 极化表面积: 35.5 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: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -1.57
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 6