N-methyl-N-(2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}ethyl)methanesulfonamide

• ChemBase编号: 455555
• 分子式: C14H19N5O2S
• 平均质量: 321.39796
• 单一同位素质量: 321.12594587
• SMILES: S(=O)(=O)(N(CCNc1nc(nc(c1)C)c1cnccc1)C)C
• Canonical SMILES: Cc1cc(NCCN(S(=O)(=O)C)C)nc(n1)c1cccnc1
• InChI: InChI=1S/C14H19N5O2S/c1-11-9-13(16-7-8-19(2)22(3,20)21)18-14(17-11)12-5-4-6-15-10-12/h4-6,9-10H,7-8H2,1-3H3,(H,16,17,18)
• InChIKey: OYQMCBFJTPTBNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}ethyl)methanesulfonamide
• IUPAC传统名: N-methyl-N-(2-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}ethyl)methanesulfonamide
• 别名: N-methyl-N-{2-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 19.986979
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.047129396
• LogD (pH = 7.4): 0.4774963
• Log P: 0.49071044
• 摩尔折射率: 96.9666 cm^3
• 极化性: 33.511086 Å^3
• 极化表面积: 88.08 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: 1
• Log P: 1.48
• LOG S: -2.8
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5