5-ethyl-N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-methylpyrimidin-4-amine

• ChemBase编号: 850960
• 分子式: C13H22N4O3S
• 平均质量: 314.40378
• 单一同位素质量: 314.14126158
• SMILES: S(=O)(=O)(N1CC(OCC1)CNc1nc(ncc1CC)C)C
• Canonical SMILES: CCc1cnc(nc1NCC1OCCN(C1)S(=O)(=O)C)C
• InChI: InChI=1S/C13H22N4O3S/c1-4-11-7-14-10(2)16-13(11)15-8-12-9-17(5-6-20-12)21(3,18)19/h7,12H,4-6,8-9H2,1-3H3,(H,14,15,16)
• InChIKey: IXLOPWQFNKDPFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-methylpyrimidin-4-amine
• IUPAC传统名: 5-ethyl-N-[(4-methanesulfonylmorpholin-2-yl)methyl]-2-methylpyrimidin-4-amine
• 别名: 5-ethyl-2-methyl-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.592112
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3677696
• LogD (pH = 7.4): 0.34399772
• Log P: 0.36857516
• 摩尔折射率: 82.1322 cm^3
• 极化性: 31.446491 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.83
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4