N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,4,6-trimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 585009
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C15H17N5O2S/c1-8-13(9(2)17-15(22)16-8)14(21)20(3)7-10-4-5-11-12(6-10)19-23-18-11/h4-6,8H,7H2,1-3H3,(H2,16,17,22)
• InChIKey: LCNZENWOQIZBKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,4,6-trimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,4,6-trimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,4,6-trimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.588995
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.64511275
• LogD (pH = 7.4): 0.645111
• Log P: 0.6451135
• 摩尔折射率: 88.7628 cm^3
• 极化性: 33.97126 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.73
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 3