1,3-dimethyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 497692
• 分子式: C12H15N5O3S2
• 平均质量: 341.4092
• 单一同位素质量: 341.06163137
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCSc1sc(nn1)C)C
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C12H15N5O3S2/c1-7-14-15-11(22-7)21-5-4-13-10(19)8-6-9(18)17(3)12(20)16(8)2/h6H,4-5H2,1-3H3,(H,13,19)
• InChIKey: ZUEDZMGJVSLXEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-2,6-dioxopyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.26875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6109681
• LogD (pH = 7.4): -0.6109656
• Log P: -0.6109655
• 摩尔折射率: 86.0832 cm^3
• 极化性: 31.51209 Å^3
• 极化表面积: 95.5 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: 0.69
• LOG S: -2.28
• 极化表面积: 98.88 Å^2
• 可自由旋转的化学键: 5