N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 375848
• 分子式: C14H13N5O2S
• 平均质量: 315.35032
• 单一同位素质量: 315.07899568
• SMILES: c1(=O)n(CC(=O)N(Cc2cc3c(nsn3)cc2)C)cccn1
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)nsn2)C)Cn1cccnc1=O
• InChI: InChI=1S/C14H13N5O2S/c1-18(13(20)9-19-6-2-5-15-14(19)21)8-10-3-4-11-12(7-10)17-22-16-11/h2-7H,8-9H2,1H3
• InChIKey: ZEXNGGGSIDFCBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.224478
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.56376433
• LogD (pH = 7.4): 0.56376463
• Log P: 0.56376463
• 摩尔折射率: 82.7707 cm^3
• 极化性: 31.728426 Å^3
• 极化表面积: 78.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.08
• LOG S: -2.88
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 4