1-(2-chloropyridin-3-yl)-3-[2-(N-methylmethanesulfonamido)ethyl]urea

• ChemBase编号: 710823
• 分子式: C10H15ClN4O3S
• 平均质量: 306.7691
• 单一同位素质量: 306.05533904
• SMILES: S(=O)(=O)(N(CCNC(=O)Nc1c(nccc1)Cl)C)C
• Canonical SMILES: CN(S(=O)(=O)C)CCNC(=O)Nc1cccnc1Cl
• InChI: InChI=1S/C10H15ClN4O3S/c1-15(19(2,17)18)7-6-13-10(16)14-8-4-3-5-12-9(8)11/h3-5H,6-7H2,1-2H3,(H2,13,14,16)
• InChIKey: LAKJDHKZTPKXAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloropyridin-3-yl)-3-[2-(N-methylmethanesulfonamido)ethyl]urea
• IUPAC传统名: 1-(2-chloropyridin-3-yl)-3-[2-(N-methylmethanesulfonamido)ethyl]urea
• 别名: N-[2-({[(2-chloropyridin-3-yl)amino]carbonyl}amino)ethyl]-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.370799
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.55179185
• LogD (pH = 7.4): -0.5518304
• Log P: -0.5517862
• 摩尔折射率: 74.0949 cm^3
• 极化性: 28.396067 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 0.65
• LOG S: -1.99
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 4