N-(2,4,6-trimethylpyridin-3-yl)thiomorpholine-4-carboxamide

• ChemBase编号: 756909
• 分子式: C13H19N3OS
• 平均质量: 265.37446
• 单一同位素质量: 265.12488324
• SMILES: C(=O)(Nc1c(nc(cc1C)C)C)N1CCSCC1
• Canonical SMILES: Cc1cc(C)c(c(n1)C)NC(=O)N1CCSCC1
• InChI: InChI=1S/C13H19N3OS/c1-9-8-10(2)14-11(3)12(9)15-13(17)16-4-6-18-7-5-16/h8H,4-7H2,1-3H3,(H,15,17)
• InChIKey: FZBFSHKEOLSLLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4,6-trimethylpyridin-3-yl)thiomorpholine-4-carboxamide
• IUPAC传统名: N-(2,4,6-trimethylpyridin-3-yl)thiomorpholine-4-carboxamide
• 别名: N-(2,4,6-trimethylpyridin-3-yl)thiomorpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.698053
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.091367215
• LogD (pH = 7.4): 1.1658659
• Log P: 1.2444109
• 摩尔折射率: 76.8185 cm^3
• 极化性: 28.600046 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.55
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 1