2-amino-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 713683
• 分子式: C19H16N6OS
• 平均质量: 376.43494
• 单一同位素质量: 376.11063016
• SMILES: c1(C(=O)N(Cc2cc3c(nsn3)cc2)C)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C19H16N6OS/c1-25(11-12-7-8-15-16(9-12)24-27-23-15)18(26)14-10-21-19(20)22-17(14)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H2,20,21,22)
• InChIKey: HQHVCQKHWGYEKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: 2-amino-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-4-phenylpyrimidine-5-carboxamide
• 别名: 2-amino-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.80617
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0975358
• LogD (pH = 7.4): 3.0987504
• Log P: 3.0987659
• 摩尔折射率: 106.0997 cm^3
• 极化性: 41.20422 Å^3
• 极化表面积: 97.89 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: 1
• Log P: 1.68
• LOG S: -3.38
• 极化表面积: 97.89 Å^2
• 可自由旋转的化学键: 4