4,6-dimethyl-2-({1-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}sulfanyl)pyrimidine

• ChemBase编号: 740822
• 分子式: C14H14N6OS
• 平均质量: 314.36556
• 单一同位素质量: 314.0949801
• SMILES: n1c(noc1C(Sc1nc(cc(n1)C)C)C)c1nnccc1
• Canonical SMILES: Cc1cc(C)nc(n1)SC(c1onc(n1)c1cccnn1)C
• InChI: InChI=1S/C14H14N6OS/c1-8-7-9(2)17-14(16-8)22-10(3)13-18-12(20-21-13)11-5-4-6-15-19-11/h4-7,10H,1-3H3
• InChIKey: IIFPWWGQKWYTFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-({1-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}sulfanyl)pyrimidine
• IUPAC传统名: 4,6-dimethyl-2-({1-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}sulfanyl)pyrimidine
• 别名: 3-(5-{1-[(4,6-dimethyl-2-pyrimidinyl)thio]ethyl}-1,2,4-oxadiazol-3-yl)pyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9482296
• LogD (pH = 7.4): 1.9516655
• Log P: 1.9517095
• 摩尔折射率: 96.5529 cm^3
• 极化性: 32.067856 Å^3
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.57
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 4