N-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl]ethyl}acetamide

• ChemBase编号: 4553
• 分子式: C20H26N6O2S
• 平均质量: 414.52444
• 单一同位素质量: 414.1837951
• SMILES: c1(nc(nc(c1c1ccc2c(c1)N(C(=O)C(S2)(C)C)CCNC(=O)C)CC)N)N
• Canonical SMILES: CCc1nc(N)nc(c1c1ccc2c(c1)N(CCNC(=O)C)C(=O)C(S2)(C)C)N
• InChI: InChI=1S/C20H26N6O2S/c1-5-13-16(17(21)25-19(22)24-13)12-6-7-15-14(10-12)26(9-8-23-11(2)27)18(28)20(3,4)29-15/h6-7,10H,5,8-9H2,1-4H3,(H,23,27)(H4,21,22,24,25)
• InChIKey: RMEVNJZCKDVVND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl]ethyl}acetamide
• 别名: N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACETAMIDE

登记号

• PubChem SID: 99443370; 160967985
• PubChem CID: 6914625

理论计算性质

JChem

• Acid pKa: 15.242886
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.48606384
• LogD (pH = 7.4): 0.777128
• Log P: 1.2876401
• 摩尔折射率: 117.6643 cm^3
• 极化性: 44.81917 Å^3
• 极化表面积: 127.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.05
• LOG S: -3.85
• 溶解度: 5.88e-02 g/l

详细说明

DrugBank - DB06899

Drug information: experimental