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

• ChemBase编号: 823872
• 分子式: C12H15N5OS2
• 平均质量: 309.4104
• 单一同位素质量: 309.07180213
• SMILES: s1c(nnc1C)SCCNC(=O)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCCSc1nnc(s1)C
• InChI: InChI=1S/C12H15N5OS2/c1-3-10-14-6-9(7-15-10)11(18)13-4-5-19-12-17-16-8(2)20-12/h6-7H,3-5H2,1-2H3,(H,13,18)
• InChIKey: DWAZUEZNGBIPEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.191561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8334008
• LogD (pH = 7.4): 0.83341485
• Log P: 0.8334157
• 摩尔折射率: 82.245 cm^3
• 极化性: 30.098734 Å^3
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.43
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 6