2-{4-[2-amino-6-(thiophen-2-ylsulfanyl)pyrimidin-4-yl]-1-methylpiperazin-2-yl}ethan-1-ol

• ChemBase编号: 469504
• 分子式: C15H21N5OS2
• 平均质量: 351.49014
• 单一同位素质量: 351.11875232
• SMILES: n1c(N2CC(N(CC2)C)CCO)cc(nc1N)Sc1sccc1
• Canonical SMILES: OCCC1CN(CCN1C)c1cc(nc(n1)N)Sc1cccs1
• InChI: InChI=1S/C15H21N5OS2/c1-19-5-6-20(10-11(19)4-7-21)12-9-13(18-15(16)17-12)23-14-3-2-8-22-14/h2-3,8-9,11,21H,4-7,10H2,1H3,(H2,16,17,18)
• InChIKey: WKKHGKNTPAXTKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-amino-6-(thiophen-2-ylsulfanyl)pyrimidin-4-yl]-1-methylpiperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[2-amino-6-(thiophen-2-ylsulfanyl)pyrimidin-4-yl]-1-methylpiperazin-2-yl}ethanol
• 别名: 2-{4-[2-amino-6-(2-thienylthio)-4-pyrimidinyl]-1-methyl-2-piperazinyl}ethanol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.813615
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.1115545
• LogD (pH = 7.4): 2.2469313
• Log P: 2.6084862
• 摩尔折射率: 98.2521 cm^3
• 极化性: 36.45709 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.76
• LOG S: -3.11
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5