4-chloro-N-(2-{[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}ethyl)benzene-1-sulfonamide

• ChemBase编号: 690268
• 分子式: C14H17ClFN5O2S
• 平均质量: 373.8334832
• 单一同位素质量: 373.07755171
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)NCCNc1nc(c(cn1)F)N(C)C
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)NCCNc1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C14H17ClFN5O2S/c1-21(2)13-12(16)9-18-14(20-13)17-7-8-19-24(22,23)11-5-3-10(15)4-6-11/h3-6,9,19H,7-8H2,1-2H3,(H,17,18,20)
• InChIKey: SWSPENUKECEGGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-(2-{[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}ethyl)benzene-1-sulfonamide
• IUPAC传统名: 4-chloro-N-(2-{[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}ethyl)benzenesulfonamide
• 别名: 4-chloro-N-(2-{[4-(dimethylamino)-5-fluoropyrimidin-2-yl]amino}ethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.628259
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0910609
• LogD (pH = 7.4): 2.2766426
• Log P: 2.2819753
• 摩尔折射率: 93.769 cm^3
• 极化性: 34.757294 Å^3
• 极化表面积: 87.22 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: 4
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.59
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6