N-(1,3-benzothiazol-2-ylmethyl)-2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-methylacetamide

• ChemBase编号: 339791
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N(Cc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C18H20N4O2S/c1-4-15-19-11(2)12(18(24)21-15)9-17(23)22(3)10-16-20-13-7-5-6-8-14(13)25-16/h5-8H,4,9-10H2,1-3H3,(H,19,21,24)
• InChIKey: GXTDTWKXFWJHHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-methylacetamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-methylacetamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4915397
• LogD (pH = 7.4): 1.4854615
• Log P: 1.491677
• 摩尔折射率: 97.0451 cm^3
• 极化性: 38.056087 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.187852

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.81
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5