2-[4-(5-methanesulfonyl-2-methylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 612674
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)N1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)c1nc(C)ncc1S(=O)(=O)C
• InChI: InChI=1S/C16H18N6O2S/c1-12-19-11-14(25(2,23)24)16(20-12)22-8-6-21(7-9-22)15-13(10-17)4-3-5-18-15/h3-5,11H,6-9H2,1-2H3
• InChIKey: KHQORQWNGWGOEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-methanesulfonyl-2-methylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[4-(5-methanesulfonyl-2-methylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
• 别名: 2-{4-[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• 极化表面积: 103.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 19.544697
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.3088424
• LogD (pH = 7.4): 1.3099443
• Log P: 1.3099583
• 摩尔折射率: 96.5192 cm^3
• 极化性: 35.792213 Å^3

Provided by Chembridge

• 极化表面积: 103.08 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 0
• Log P: -0.28
• LOG S: -3.58