2-[(6-methoxypyrimidin-4-yl)amino]-N-methylethane-1-sulfonamide

• ChemBase编号: 749640
• 分子式: C8H14N4O3S
• 平均质量: 246.28676
• 单一同位素质量: 246.07866133
• SMILES: S(=O)(=O)(CCNc1ncnc(c1)OC)NC
• Canonical SMILES: COc1ncnc(c1)NCCS(=O)(=O)NC
• InChI: InChI=1S/C8H14N4O3S/c1-9-16(13,14)4-3-10-7-5-8(15-2)12-6-11-7/h5-6,9H,3-4H2,1-2H3,(H,10,11,12)
• InChIKey: UTCNQRVPDMTNIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-methoxypyrimidin-4-yl)amino]-N-methylethane-1-sulfonamide
• IUPAC传统名: 2-[(6-methoxypyrimidin-4-yl)amino]-N-methylethanesulfonamide
• 别名: 2-[(6-methoxypyrimidin-4-yl)amino]-N-methylethanesulfonamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 0.81
• LOG S: -1.69
• 极化表面积: 93.21 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.597557
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.86965066
• LogD (pH = 7.4): -0.7784753
• Log P: -0.7771518
• 摩尔折射率: 61.1247 cm^3
• 极化性: 23.163136 Å^3
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 5