4-{[(2-amino-5-ethylpyrimidin-4-yl)amino]methyl}-N,N-dimethylbenzene-1-sulfonamide

• ChemBase编号: 640584
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: S(=O)(=O)(c1ccc(CNc2nc(ncc2CC)N)cc1)N(C)C
• Canonical SMILES: CCc1cnc(nc1NCc1ccc(cc1)S(=O)(=O)N(C)C)N
• InChI: InChI=1S/C15H21N5O2S/c1-4-12-10-18-15(16)19-14(12)17-9-11-5-7-13(8-6-11)23(21,22)20(2)3/h5-8,10H,4,9H2,1-3H3,(H3,16,17,18,19)
• InChIKey: SIBLJQDLHBVUTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2-amino-5-ethylpyrimidin-4-yl)amino]methyl}-N,N-dimethylbenzene-1-sulfonamide
• IUPAC传统名: 4-{[(2-amino-5-ethylpyrimidin-4-yl)amino]methyl}-N,N-dimethylbenzenesulfonamide
• 别名: 4-{[(2-amino-5-ethylpyrimidin-4-yl)amino]methyl}-N,N-dimethylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 17.580074
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.45002577
• LogD (pH = 7.4): 1.5246382
• Log P: 1.7026772
• 摩尔折射率: 94.0821 cm^3
• 极化性: 34.829758 Å^3
• 极化表面积: 101.21 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: 2.31
• LOG S: -2.51
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5