5-methanesulfonyl-2-methyl-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 529916
• 分子式: C14H14N6O2S2
• 平均质量: 362.42996
• 单一同位素质量: 362.06196572
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCc1nc(sc1)c1nccnc1)C
• Canonical SMILES: Cc1ncc(c(n1)NCc1csc(n1)c1cnccn1)S(=O)(=O)C
• InChI: InChI=1S/C14H14N6O2S2/c1-9-17-7-12(24(2,21)22)13(19-9)18-5-10-8-23-14(20-10)11-6-15-3-4-16-11/h3-4,6-8H,5H2,1-2H3,(H,17,18,19)
• InChIKey: MKNXUGZVUJWCCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.016892
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.03411277
• LogD (pH = 7.4): 0.034384683
• Log P: 0.034388255
• 摩尔折射率: 101.5722 cm^3
• 极化性: 35.22509 Å^3
• 极化表面积: 110.62 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: 7
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.36
• 极化表面积: 110.62 Å^2
• 可自由旋转的化学键: 5