2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

• ChemBase编号: 570890
• 分子式: C14H19N5O2S
• 平均质量: 321.39796
• 单一同位素质量: 321.12594587
• SMILES: n1c(onc1C)CN(C(=O)C(Sc1nc(cc(n1)C)C)C)C
• Canonical SMILES: Cc1noc(n1)CN(C(=O)C(Sc1nc(C)cc(n1)C)C)C
• InChI: InChI=1S/C14H19N5O2S/c1-8-6-9(2)16-14(15-8)22-10(3)13(20)19(5)7-12-17-11(4)18-21-12/h6,10H,7H2,1-5H3
• InChIKey: SVQDOLYJIAVFDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
• IUPAC传统名: 2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
• 别名: 2-[(4,6-dimethylpyrimidin-2-yl)thio]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2906668
• LogD (pH = 7.4): 1.2940408
• Log P: 1.2940841
• 摩尔折射率: 86.132 cm^3
• 极化性: 32.091602 Å^3
• 极化表面积: 85.01 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: 6
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.78
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 5