N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-5-methanesulfonyl-N,2-dimethylpyrimidin-4-amine

• ChemBase编号: 472738
• 分子式: C15H21N5O3S
• 平均质量: 351.42394
• 单一同位素质量: 351.13651056
• SMILES: c1(c(nc(nc1)C)N(Cc1nc(on1)C1CCCC1)C)S(=O)(=O)C
• Canonical SMILES: Cc1ncc(c(n1)N(Cc1noc(n1)C1CCCC1)C)S(=O)(=O)C
• InChI: InChI=1S/C15H21N5O3S/c1-10-16-8-12(24(3,21)22)14(17-10)20(2)9-13-18-15(23-19-13)11-6-4-5-7-11/h8,11H,4-7,9H2,1-3H3
• InChIKey: OCTPZRGLEIANKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-5-methanesulfonyl-N,2-dimethylpyrimidin-4-amine
• IUPAC传统名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-5-methanesulfonyl-N,2-dimethylpyrimidin-4-amine
• 别名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,2-dimethyl-5-(methylsulfonyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.544384
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.0251992
• LogD (pH = 7.4): 2.025414
• Log P: 2.0254166
• 摩尔折射率: 91.8737 cm^3
• 极化性: 34.322357 Å^3
• 极化表面积: 102.08 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: 7
• 质子供体: 0
• Log P: 0.39
• LOG S: -3.9
• 极化表面积: 102.08 Å^2
• 可自由旋转的化学键: 5