N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonamide

• ChemBase编号: 458126
• 分子式: C12H16N4O4S2
• 平均质量: 344.40984
• 单一同位素质量: 344.06129701
• SMILES: S(=O)(=O)(c1c(=O)[nH]c(=O)[nH]c1)N(C(c1nc(sc1C)C)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(S(=O)(=O)c1c[nH]c(=O)[nH]c1=O)C)C)C
• InChI: InChI=1S/C12H16N4O4S2/c1-6(10-7(2)21-8(3)14-10)16(4)22(19,20)9-5-13-12(18)15-11(9)17/h5-6H,1-4H3,(H2,13,15,17,18)
• InChIKey: RMNAFDZEDDXHEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-sulfonamide
• IUPAC传统名: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2,4-dioxo-1,3-dihydropyrimidine-5-sulfonamide
• 别名: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-N-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinesulfonamide

理论计算性质

JChem

• Acid pKa: 9.256804
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.054034814
• LogD (pH = 7.4): 0.05129187
• Log P: 0.057260446
• 摩尔折射率: 81.1968 cm^3
• 极化性: 31.501602 Å^3
• 极化表面积: 108.47 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: 2
• Log P: -0.08
• LOG S: -4.0
• 极化表面积: 115.99 Å^2
• 可自由旋转的化学键: 3