1-(5-methanesulfonyl-2-methylpyrimidin-4-yl)azepane

• ChemBase编号: 602202
• 分子式: C12H19N3O2S
• 平均质量: 269.36316
• 单一同位素质量: 269.11979786
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)N1CCCCCC1
• Canonical SMILES: Cc1ncc(c(n1)N1CCCCCC1)S(=O)(=O)C
• InChI: InChI=1S/C12H19N3O2S/c1-10-13-9-11(18(2,16)17)12(14-10)15-7-5-3-4-6-8-15/h9H,3-8H2,1-2H3
• InChIKey: YOHLSIJRMKSFNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methanesulfonyl-2-methylpyrimidin-4-yl)azepane
• IUPAC传统名: 1-(5-methanesulfonyl-2-methylpyrimidin-4-yl)azepane
• 别名: 1-[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]azepane

理论计算性质

JChem

• Acid pKa: 19.545092
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4554436
• LogD (pH = 7.4): 1.4556799
• Log P: 1.455683
• 摩尔折射率: 72.8354 cm^3
• 极化性: 27.77655 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.86
• LOG S: -3.63
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 2