N-methyl-N-(2-{2-[2-(2-methylphenyl)pyrimidin-5-yl]-1H-imidazol-1-yl}ethyl)methanesulfonamide

• ChemBase编号: 477516
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: S(=O)(=O)(N(CCn1c(c2cnc(nc2)c2c(C)cccc2)ncc1)C)C
• Canonical SMILES: Cc1ccccc1c1ncc(cn1)c1nccn1CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C18H21N5O2S/c1-14-6-4-5-7-16(14)17-20-12-15(13-21-17)18-19-8-9-23(18)11-10-22(2)26(3,24)25/h4-9,12-13H,10-11H2,1-3H3
• InChIKey: DKSOBSUZMVDOKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-{2-[2-(2-methylphenyl)pyrimidin-5-yl]-1H-imidazol-1-yl}ethyl)methanesulfonamide
• IUPAC传统名: N-methyl-N-(2-{2-[2-(2-methylphenyl)pyrimidin-5-yl]imidazol-1-yl}ethyl)methanesulfonamide
• 别名: N-methyl-N-(2-{2-[2-(2-methylphenyl)pyrimidin-5-yl]-1H-imidazol-1-yl}ethyl)methanesulfonamide

理论计算性质

JChem

• LogD (pH = 5.5): 1.5798911
• LogD (pH = 7.4): 1.9627453
• Log P: 1.9715722
• 摩尔折射率: 122.019 cm^3
• 极化性: 40.338623 Å^3
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0

Provided by Chembridge

• Log P: 1.98
• LOG S: -3.6
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0