1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-3-methylpiperazine

• ChemBase编号: 596572
• 分子式: C13H18N4S
• 平均质量: 262.37382
• 单一同位素质量: 262.1252176
• SMILES: c12c(sc(c2C)C)ncnc1N1CC(NCC1)C
• Canonical SMILES: CC1NCCN(C1)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C13H18N4S/c1-8-6-17(5-4-14-8)12-11-9(2)10(3)18-13(11)16-7-15-12/h7-8,14H,4-6H2,1-3H3
• InChIKey: XAQHUUJEODOSSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-3-methylpiperazine
• IUPAC传统名: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-3-methylpiperazine
• 别名: 5,6-dimethyl-4-(3-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.046514835
• LogD (pH = 7.4): 1.5957415
• Log P: 3.0356526
• 摩尔折射率: 76.0288 cm^3
• 极化性: 28.711813 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -1.85
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 1