N-{3-[(2-amino-5,6-dimethylpyrimidin-4-yl)amino]propyl}-4-methylbenzene-1-sulfonamide

• ChemBase编号: 776222
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: S(=O)(=O)(c1ccc(cc1)C)NCCCNc1nc(nc(c1C)C)N
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCCCNc1nc(N)nc(c1C)C
• InChI: InChI=1S/C16H23N5O2S/c1-11-5-7-14(8-6-11)24(22,23)19-10-4-9-18-15-12(2)13(3)20-16(17)21-15/h5-8,19H,4,9-10H2,1-3H3,(H3,17,18,20,21)
• InChIKey: PLNMKBMJKPJBIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(2-amino-5,6-dimethylpyrimidin-4-yl)amino]propyl}-4-methylbenzene-1-sulfonamide
• IUPAC传统名: N-{3-[(2-amino-5,6-dimethylpyrimidin-4-yl)amino]propyl}-4-methylbenzenesulfonamide
• 别名: N-{3-[(2-amino-5,6-dimethylpyrimidin-4-yl)amino]propyl}-4-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.405292
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.0032284877
• LogD (pH = 7.4): 1.2068751
• Log P: 1.8164315
• 摩尔折射率: 98.5589 cm^3
• 极化性: 36.51985 Å^3
• 极化表面积: 110.0 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: 3
• Log P: 3.12
• LOG S: -3.57
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 6