3-{[(4-chloro-6-methylpyrimidin-2-yl)amino]methylidene}-1,5,6-trimethyl-1H,3H,4H-2$l^{6},7,1-thieno[2,3-c][1$l^{6},2]thiazine-2,2,4-trione

• ChemBase编号: 82643
• 分子式: C15H15ClN4O3S2
• 平均质量: 398.8876
• 单一同位素质量: 398.02741004
• SMILES: S1(=O)(=O)N(c2c(C(=O)/C/1=C\Nc1nc(cc(n1)Cl)C)c(c(s2)C)C)C
• Canonical SMILES: Cc1nc(N/C=C/2\C(=O)c3c(C)c(sc3N(S2(=O)=O)C)C)nc(c1)Cl
• InChI: InChI=1S/C15H15ClN4O3S2/c1-7-5-11(16)19-15(18-7)17-6-10-13(21)12-8(2)9(3)24-14(12)20(4)25(10,22)23/h5-6H,1-4H3,(H,17,18,19)
• InChIKey: SWZBGEJWVHYDMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-chloro-6-methylpyrimidin-2-yl)amino]methylidene}-1,5,6-trimethyl-1H,3H,4H-2$l^{6},7,1-thieno[2,3-c][1$l^{6},2]thiazine-2,2,4-trione
• IUPAC传统名: 3-{[(4-chloro-6-methylpyrimidin-2-yl)amino]methylidene}-1,5,6-trimethyl-2$l^{6},7,1-thieno[2,3-c][1$l^{6},2]thiazine-2,2,4-trione
• 别名: 3-{[(4-chloro-6-methylpyrimidin-2-yl)amino]methylidene}-1,5,6-trimethyl-1,2,3,4-tetrahydro-2lambda~6~-thieno[2,3-c][1,2]thiazine-2,2,4-trione

登记号

• MDL号: MFCD00108394
• PubChem SID: 162069762
• PubChem CID: 2778880

理论计算性质

• Acid pKa: 9.21784
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4697673
• LogD (pH = 7.4): 2.4644268
• Log P: 2.4706666
• 摩尔折射率: 100.1652 cm^3
• 极化性: 37.091885 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