2-{[5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-yl]amino}-N-methylethane-1-sulfonamide

• ChemBase编号: 413547
• 分子式: C12H18N6O3S
• 平均质量: 326.37472
• 单一同位素质量: 326.11610947
• SMILES: c1(c2nc(ncc2OC)NCCS(=O)(=O)NC)n(ncc1)C
• Canonical SMILES: COc1cnc(nc1c1ccnn1C)NCCS(=O)(=O)NC
• InChI: InChI=1S/C12H18N6O3S/c1-13-22(19,20)7-6-14-12-15-8-10(21-3)11(17-12)9-4-5-16-18(9)2/h4-5,8,13H,6-7H2,1-3H3,(H,14,15,17)
• InChIKey: BDFXTWJPLPJRLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-yl]amino}-N-methylethane-1-sulfonamide
• IUPAC传统名: 2-{[5-methoxy-4-(2-methylpyrazol-3-yl)pyrimidin-2-yl]amino}-N-methylethanesulfonamide
• 别名: 2-{[5-methoxy-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-yl]amino}-N-methylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.576057
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.90929884
• LogD (pH = 7.4): -0.90640694
• Log P: -0.906344
• 摩尔折射率: 93.9888 cm^3
• 极化性: 32.616196 Å^3
• 极化表面积: 111.03 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: 6
• 质子供体: 2
• Log P: 0.47
• LOG S: -1.98
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 6