dimethyl({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}sulfamoyl)amine

• ChemBase编号: 673411
• 分子式: C14H19N5O2S
• 平均质量: 321.39796
• 单一同位素质量: 321.12594587
• SMILES: S(=O)(=O)(NC(c1c(nc(nc1)c1ccncc1)C)C)N(C)C
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H19N5O2S/c1-10-13(11(2)18-22(20,21)19(3)4)9-16-14(17-10)12-5-7-15-8-6-12/h5-9,11,18H,1-4H3
• InChIKey: PYDPNSDLVXFMPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}sulfamoyl)amine
• IUPAC传统名: dimethyl({1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}sulfamoyl)amine
• 别名: N,N-dimethyl-N'-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}sulfamide

理论计算性质

JChem

• Acid pKa: 10.958223
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3689563
• LogD (pH = 7.4): 0.37153906
• Log P: 0.37168324
• 摩尔折射率: 95.0731 cm^3
• 极化性: 33.889454 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.73
• LOG S: -3.61
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 3