3-{[(4-chloro-6-methylpyrimidin-2-yl)amino]methylidene}-1-methyl-1H,3H,4H-2$l^{6},5,1-thieno[3,2-c][1$l^{6},2]thiazine-2,2,4-trione

• ChemBase编号: 82626
• 分子式: C13H11ClN4O3S2
• 平均质量: 370.83444
• 单一同位素质量: 369.99610991
• SMILES: S1(=O)(=O)/C(=C\Nc2nc(cc(n2)Cl)C)/C(=O)c2c(N1C)ccs2
• Canonical SMILES: Cc1nc(N/C=C\2/C(=O)c3sccc3N(S2(=O)=O)C)nc(c1)Cl
• InChI: InChI=1S/C13H11ClN4O3S2/c1-7-5-10(14)17-13(16-7)15-6-9-11(19)12-8(3-4-22-12)18(2)23(9,20)21/h3-6H,1-2H3,(H,15,16,17)
• InChIKey: RYMNILTZGSGLAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-chloro-6-methylpyrimidin-2-yl)amino]methylidene}-1-methyl-1H,3H,4H-2$l^{6},5,1-thieno[3,2-c][1$l^{6},2]thiazine-2,2,4-trione
• IUPAC传统名: 3-{[(4-chloro-6-methylpyrimidin-2-yl)amino]methylidene}-1-methyl-2$l^{6},5,1-thieno[3,2-c][1$l^{6},2]thiazine-2,2,4-trione
• 别名: 3-{[(4-Chloro-6-methylpyrimidin-2-yl)amino]methylidene}-1-methyl-1,2,3,4-tetrahydro-2lambda~6~-thieno[3,2-c][1,2]thiazine-2,2,4-trione

登记号

• MDL号: MFCD00663536
• PubChem SID: 162069745
• PubChem CID: 44164283

理论计算性质

• Acid pKa: 9.1885605
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2769234
• LogD (pH = 7.4): 1.2711574
• Log P: 1.277828
• 摩尔折射率: 90.6919 cm^3
• 极化性: 33.603848 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant