N-[2-(ethanesulfonyl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 758329
• 分子式: C14H16N4O3S
• 平均质量: 320.36684
• 单一同位素质量: 320.09431139
• SMILES: S(=O)(=O)(CCNC(=O)c1cnc(nc1)c1cnccc1)CC
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C14H16N4O3S/c1-2-22(20,21)7-6-16-14(19)12-9-17-13(18-10-12)11-4-3-5-15-8-11/h3-5,8-10H,2,6-7H2,1H3,(H,16,19)
• InChIKey: BKFTWXBGJFYFHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethanesulfonyl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(ethanesulfonyl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: N-[2-(ethylsulfonyl)ethyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.082494
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.595203
• LogD (pH = 7.4): -0.5869886
• Log P: -0.5868819
• 摩尔折射率: 92.6846 cm^3
• 极化性: 32.337856 Å^3
• 极化表面积: 101.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.45
• 极化表面积: 101.91 Å^2
• 可自由旋转的化学键: 6