N-[2-(N-methylmethanesulfonamido)ethyl]-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 386873
• 分子式: C12H20N4O3S
• 平均质量: 300.3772
• 单一同位素质量: 300.12561152
• SMILES: S(=O)(=O)(N(CCNC(=O)c1cnc(nc1)C(C)C)C)C
• Canonical SMILES: O=C(c1cnc(nc1)C(C)C)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C12H20N4O3S/c1-9(2)11-14-7-10(8-15-11)12(17)13-5-6-16(3)20(4,18)19/h7-9H,5-6H2,1-4H3,(H,13,17)
• InChIKey: CUGWQYRJZKQHFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(N-methylmethanesulfonamido)ethyl]-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-isopropyl-N-[2-(N-methylmethanesulfonamido)ethyl]pyrimidine-5-carboxamide
• 别名: 2-isopropyl-N-{2-[methyl(methylsulfonyl)amino]ethyl}pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.165897
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3036952
• LogD (pH = 7.4): -0.30368754
• Log P: -0.30368674
• 摩尔折射率: 76.4145 cm^3
• 极化性: 29.592262 Å^3
• 极化表面积: 92.26 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: 5
• 质子供体: 1
• Log P: -0.07
• LOG S: -2.64
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5