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

• ChemBase编号: 855350
• 分子式: C16H22N4S2
• 平均质量: 334.50268
• 单一同位素质量: 334.12858872
• SMILES: c1(c2c(nc(n1)C)ccs2)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: Cc1nc2ccsc2c(n1)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C16H22N4S2/c1-12-17-14-4-11-22-15(14)16(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: NJESKWDGHQHABT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5947709
• LogD (pH = 7.4): 2.4077508
• Log P: 3.2675116
• 摩尔折射率: 95.5601 cm^3
• 极化性: 37.316547 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.73
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2