1-(6-chloro-2-methylpyridin-3-yl)-3-[2-(ethanesulfonyl)ethyl]urea

• ChemBase编号: 855693
• 分子式: C11H16ClN3O3S
• 平均质量: 305.78104
• 单一同位素质量: 305.06009007
• SMILES: S(=O)(=O)(CCNC(=O)Nc1c(nc(cc1)Cl)C)CC
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)Nc1ccc(nc1C)Cl
• InChI: InChI=1S/C11H16ClN3O3S/c1-3-19(17,18)7-6-13-11(16)15-9-4-5-10(12)14-8(9)2/h4-5H,3,6-7H2,1-2H3,(H2,13,15,16)
• InChIKey: TXQXREPNUGZUKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-chloro-2-methylpyridin-3-yl)-3-[2-(ethanesulfonyl)ethyl]urea
• IUPAC传统名: 1-(6-chloro-2-methylpyridin-3-yl)-3-[2-(ethanesulfonyl)ethyl]urea
• 别名: N-(6-chloro-2-methylpyridin-3-yl)-N'-[2-(ethylsulfonyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.419664
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.027678117
• LogD (pH = 7.4): 0.027691845
• Log P: 0.027696013
• 摩尔折射率: 75.5281 cm^3
• 极化性: 28.967451 Å^3
• 极化表面积: 88.16 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: 4
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.54
• 极化表面积: 88.16 Å^2
• 可自由旋转的化学键: 5