1-{2-methylthieno[2,3-d]pyrimidin-4-yl}-4-(oxan-4-yl)piperazine

• ChemBase编号: 735723
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCN(CC1)C1CCOCC1
• Canonical SMILES: Cc1nc2sccc2c(n1)N1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C16H22N4OS/c1-12-17-15(14-4-11-22-16(14)18-12)20-7-5-19(6-8-20)13-2-9-21-10-3-13/h4,11,13H,2-3,5-10H2,1H3
• InChIKey: LDRYNKATQDOPJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methylthieno[2,3-d]pyrimidin-4-yl}-4-(oxan-4-yl)piperazine
• IUPAC传统名: 1-{2-methylthieno[2,3-d]pyrimidin-4-yl}-4-(oxan-4-yl)piperazine
• 别名: 2-methyl-4-[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5457006
• LogD (pH = 7.4): 1.3048426
• Log P: 2.3382747
• 摩尔折射率: 89.9071 cm^3
• 极化性: 34.29333 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.42
• LOG S: -3.44
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 2