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

• ChemBase编号: 395604
• 分子式: C15H15N5O3S
• 平均质量: 345.3763
• 单一同位素质量: 345.08956037
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: CN(C(=O)c1cc(=O)n(c(=O)n1C)C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C15H15N5O3S/c1-18(8-9-4-5-10-11(6-9)17-24-16-10)14(22)12-7-13(21)20(3)15(23)19(12)2/h4-7H,8H2,1-3H3
• InChIKey: JNQFJIFCTFOIAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,1,3-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,1,3-trimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N,1,3-trimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.728199
• LogD (pH = 7.4): 0.7281993
• Log P: 0.7281993
• 摩尔折射率: 89.7786 cm^3
• 极化性: 34.084015 Å^3
• 极化表面积: 86.71 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: 5
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.49
• 极化表面积: 90.09 Å^2
• 可自由旋转的化学键: 3