N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 439037
• 分子式: C19H16N6OS
• 平均质量: 376.43494
• 单一同位素质量: 376.11063016
• SMILES: c12c(nsn1)ccc(c2)CN(C(=O)c1cnc(nc1)Nc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1)Nc1ccccc1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C19H16N6OS/c1-25(12-13-7-8-16-17(9-13)24-27-23-16)18(26)14-10-20-19(21-11-14)22-15-5-3-2-4-6-15/h2-11H,12H2,1H3,(H,20,21,22)
• InChIKey: RBWKTKCZKWCAJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.811555
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3345366
• LogD (pH = 7.4): 3.3345401
• Log P: 3.3345418
• 摩尔折射率: 105.1213 cm^3
• 极化性: 39.844173 Å^3
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.37
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 5