N-{2-[(2-amino-5-ethylpyrimidin-4-yl)amino]ethyl}methanesulfonamide

• ChemBase编号: 679961
• 分子式: C9H17N5O2S
• 平均质量: 259.32858
• 单一同位素质量: 259.11029581
• SMILES: n1c(c(cnc1N)CC)NCCNS(=O)(=O)C
• Canonical SMILES: CCc1cnc(nc1NCCNS(=O)(=O)C)N
• InChI: InChI=1S/C9H17N5O2S/c1-3-7-6-12-9(10)14-8(7)11-4-5-13-17(2,15)16/h6,13H,3-5H2,1-2H3,(H3,10,11,12,14)
• InChIKey: MEWMNOXTGBVNBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-amino-5-ethylpyrimidin-4-yl)amino]ethyl}methanesulfonamide
• IUPAC传统名: N-{2-[(2-amino-5-ethylpyrimidin-4-yl)amino]ethyl}methanesulfonamide
• 别名: N-{2-[(2-amino-5-ethylpyrimidin-4-yl)amino]ethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.470996
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.8212452
• LogD (pH = 7.4): -0.74543005
• Log P: -0.55827713
• 摩尔折射率: 68.5128 cm^3
• 极化性: 25.344818 Å^3
• 极化表面积: 110.0 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: 3
• Log P: 0.48
• LOG S: -2.06
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 5