5-methanesulfonyl-2-methyl-N-{1-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidin-4-amine

• ChemBase编号: 699486
• 分子式: C15H16N6O3S
• 平均质量: 360.39094
• 单一同位素质量: 360.1004594
• SMILES: n1c(noc1C(Nc1c(S(=O)(=O)C)cnc(n1)C)C)c1ncccc1
• Canonical SMILES: Cc1ncc(c(n1)NC(c1onc(n1)c1ccccn1)C)S(=O)(=O)C
• InChI: InChI=1S/C15H16N6O3S/c1-9(15-20-13(21-24-15)11-6-4-5-7-16-11)18-14-12(25(3,22)23)8-17-10(2)19-14/h4-9H,1-3H3,(H,17,18,19)
• InChIKey: TWPVZFMENKEQAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.680478
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.3448818
• LogD (pH = 7.4): 1.3451257
• Log P: 1.345131
• 摩尔折射率: 103.7894 cm^3
• 极化性: 35.286674 Å^3
• 极化表面积: 123.76 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: 8
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.35
• 极化表面积: 123.76 Å^2
• 可自由旋转的化学键: 5