N-(2-{[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino}ethyl)methanesulfonamide

• ChemBase编号: 341063
• 分子式: C11H21N5O2S
• 平均质量: 287.38174
• 单一同位素质量: 287.14159594
• SMILES: c1(nc(cc(n1)CC)NCCNS(=O)(=O)C)N(C)C
• Canonical SMILES: CCc1cc(NCCNS(=O)(=O)C)nc(n1)N(C)C
• InChI: InChI=1S/C11H21N5O2S/c1-5-9-8-10(15-11(14-9)16(2)3)12-6-7-13-19(4,17)18/h8,13H,5-7H2,1-4H3,(H,12,14,15)
• InChIKey: XSCVQSCVCPMOLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino}ethyl)methanesulfonamide
• IUPAC传统名: N-(2-{[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino}ethyl)methanesulfonamide
• 别名: N-(2-{[2-(dimethylamino)-6-ethylpyrimidin-4-yl]amino}ethyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.468734
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4834144
• LogD (pH = 7.4): -0.18650669
• Log P: 0.25260863
• 摩尔折射率: 77.8172 cm^3
• 极化性: 28.998653 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -2.82
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6