N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-hydroxy-N-methyl-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 821158
• 分子式: C17H13N5O2S2
• 平均质量: 383.44742
• 单一同位素质量: 383.05106668
• SMILES: c1(C(=O)N(Cc2cc3c(nsn3)cc2)C)c(nc(nc1)c1sccc1)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)c1cccs1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H13N5O2S2/c1-22(9-10-4-5-12-13(7-10)21-26-20-12)17(24)11-8-18-15(19-16(11)23)14-3-2-6-25-14/h2-8H,9H2,1H3,(H,18,19,23)
• InChIKey: FSUFOHBSPMGLSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-hydroxy-N-methyl-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-hydroxy-N-methyl-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-4-hydroxy-N-methyl-2-(2-thienyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.666885
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.141381
• LogD (pH = 7.4): 4.1411557
• Log P: 4.141384
• 摩尔折射率: 111.2845 cm^3
• 极化性: 38.69954 Å^3
• 极化表面积: 92.1 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: 6
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.43
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 4