2-{4-[2-amino-6-(methylamino)pyrimidin-4-yl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 487965
• 分子式: C16H24N6OS
• 平均质量: 348.46636
• 单一同位素质量: 348.17323042
• SMILES: n1c(N2CC(N(Cc3sccc3)CC2)CCO)cc(nc1N)NC
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)c1cc(NC)nc(n1)N
• InChI: InChI=1S/C16H24N6OS/c1-18-14-9-15(20-16(17)19-14)22-6-5-21(12(10-22)4-7-23)11-13-3-2-8-24-13/h2-3,8-9,12,23H,4-7,10-11H2,1H3,(H3,17,18,19,20)
• InChIKey: FIXLTRFXWCRRCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-amino-6-(methylamino)pyrimidin-4-yl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[2-amino-6-(methylamino)pyrimidin-4-yl]-1-(thiophen-2-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[2-amino-6-(methylamino)-4-pyrimidinyl]-1-(2-thienylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.891035
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.8255942
• LogD (pH = 7.4): 0.97733396
• Log P: 1.5834315
• 摩尔折射率: 100.9986 cm^3
• 极化性: 36.36955 Å^3
• 极化表面积: 90.54 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: 4
• 质子供体: 3
• Log P: 2.25
• LOG S: -2.65
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 6