2,6-dimethyl-N-[2-(N-methylmethanesulfonamido)ethyl]pyrimidine-4-carboxamide

• ChemBase编号: 511602
• 分子式: C11H18N4O3S
• 平均质量: 286.35062
• 单一同位素质量: 286.10996146
• SMILES: S(=O)(=O)(N(CCNC(=O)c1nc(nc(c1)C)C)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C11H18N4O3S/c1-8-7-10(14-9(2)13-8)11(16)12-5-6-15(3)19(4,17)18/h7H,5-6H2,1-4H3,(H,12,16)
• InChIKey: LMSOYCXMLNKUGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-N-[2-(N-methylmethanesulfonamido)ethyl]pyrimidine-4-carboxamide
• IUPAC传统名: 2,6-dimethyl-N-[2-(N-methylmethanesulfonamido)ethyl]pyrimidine-4-carboxamide
• 别名: 2,6-dimethyl-N-{2-[methyl(methylsulfonyl)amino]ethyl}pyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.097547
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9015928
• LogD (pH = 7.4): -0.90147877
• Log P: -0.9014772
• 摩尔折射率: 71.4326 cm^3
• 极化性: 27.69776 Å^3
• 极化表面积: 92.26 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: 0.62
• LOG S: -1.82
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4