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

• ChemBase编号: 479290
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CC(N(c2c(OC)cccc2)CC1)(C)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1(C)C)c1nc(C)nc2c1scc2
• InChI: InChI=1S/C20H24N4OS/c1-14-21-15-9-12-26-18(15)19(22-14)23-10-11-24(20(2,3)13-23)16-7-5-6-8-17(16)25-4/h5-9,12H,10-11,13H2,1-4H3
• InChIKey: GIYCSUHOGXJZHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-{2-methylthieno[3,2-d]pyrimidin-4-yl}piperazine
• IUPAC传统名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-{2-methylthieno[3,2-d]pyrimidin-4-yl}piperazine
• 别名: 4-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-2-methylthieno[3,2-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.7544913
• LogD (pH = 7.4): 4.821941
• Log P: 4.822873
• 摩尔折射率: 107.1257 cm^3
• 极化性: 41.18657 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.35
• LOG S: -6.06
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3