5-methanesulfonyl-2-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrimidin-4-amine

• ChemBase编号: 562753
• 分子式: C10H13N5O2S2
• 平均质量: 299.37252
• 单一同位素质量: 299.05106668
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCc1c(nns1)C)C
• Canonical SMILES: Cc1ncc(c(n1)NCc1snnc1C)S(=O)(=O)C
• InChI: InChI=1S/C10H13N5O2S2/c1-6-8(18-15-14-6)4-12-10-9(19(3,16)17)5-11-7(2)13-10/h5H,4H2,1-3H3,(H,11,12,13)
• InChIKey: KFJRLKOHXRXANO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrimidin-4-amine
• IUPAC传统名: 5-methanesulfonyl-2-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrimidin-4-amine
• 别名: 2-methyl-5-(methylsulfonyl)-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.215871
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.014443325
• LogD (pH = 7.4): 0.014717709
• Log P: 0.014721273
• 摩尔折射率: 75.1438 cm^3
• 极化性: 27.712732 Å^3
• 极化表面积: 97.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.07
• LOG S: -1.92
• 极化表面积: 97.73 Å^2
• 可自由旋转的化学键: 4