4-({[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]amino}methyl)benzene-1-sulfonamide

• ChemBase编号: 747422
• 分子式: C15H20N6O3S
• 平均质量: 364.4227
• 单一同位素质量: 364.13175953
• SMILES: S(=O)(=O)(c1ccc(CNc2nc(nc(c2)N2CCOCC2)N)cc1)N
• Canonical SMILES: Nc1nc(NCc2ccc(cc2)S(=O)(=O)N)cc(n1)N1CCOCC1
• InChI: InChI=1S/C15H20N6O3S/c16-15-19-13(9-14(20-15)21-5-7-24-8-6-21)18-10-11-1-3-12(4-2-11)25(17,22)23/h1-4,9H,5-8,10H2,(H2,17,22,23)(H3,16,18,19,20)
• InChIKey: JHWYEUDWKZGUIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]amino}methyl)benzene-1-sulfonamide
• IUPAC传统名: 4-({[2-amino-6-(morpholin-4-yl)pyrimidin-4-yl]amino}methyl)benzenesulfonamide
• 别名: 4-{[(2-amino-6-morpholin-4-ylpyrimidin-4-yl)amino]methyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.2175045
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -0.5630852
• LogD (pH = 7.4): 0.65321153
• Log P: 0.781336
• 摩尔折射率: 98.4631 cm^3
• 极化性: 36.065807 Å^3
• 极化表面积: 136.46 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: 5
• 质子供体: 3
• Log P: 0.66
• LOG S: -2.42
• 极化表面积: 136.46 Å^2
• 可自由旋转的化学键: 5