4-{2-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]ethyl}benzene-1-sulfonamide

• ChemBase编号: 746221
• 分子式: C14H18N4O4S2
• 平均质量: 370.44712
• 单一同位素质量: 370.07694708
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNc1c(S(=O)(=O)C)cnc(n1)C)N
• Canonical SMILES: Cc1ncc(c(n1)NCCc1ccc(cc1)S(=O)(=O)N)S(=O)(=O)C
• InChI: InChI=1S/C14H18N4O4S2/c1-10-17-9-13(23(2,19)20)14(18-10)16-8-7-11-3-5-12(6-4-11)24(15,21)22/h3-6,9H,7-8H2,1-2H3,(H2,15,21,22)(H,16,17,18)
• InChIKey: AHFNSOCLMMPORA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]ethyl}benzene-1-sulfonamide
• IUPAC传统名: 4-{2-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]ethyl}benzenesulfonamide
• 别名: 4-(2-{[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]amino}ethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.402587
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.26454628
• LogD (pH = 7.4): 0.26446006
• Log P: 0.26485825
• 摩尔折射率: 93.3831 cm^3
• 极化性: 36.002777 Å^3
• 极化表面积: 132.11 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: 0.71
• LOG S: -2.81
• 极化表面积: 132.11 Å^2
• 可自由旋转的化学键: 6