ethyl 2-({5-[2-amino-3-cyano-6-(1H-pyrrol-2-yl)pyridin-4-yl]pyrimidin-2-yl}amino)acetate

• ChemBase编号: 715672
• 分子式: C18H17N7O2
• 平均质量: 363.37328
• 单一同位素质量: 363.14437282
• SMILES: c1(c(nc(cc1c1cnc(nc1)NCC(=O)OCC)c1[nH]ccc1)N)C#N
• Canonical SMILES: CCOC(=O)CNc1ncc(cn1)c1cc(nc(c1C#N)N)c1ccc[nH]1
• InChI: InChI=1S/C18H17N7O2/c1-2-27-16(26)10-24-18-22-8-11(9-23-18)12-6-15(14-4-3-5-21-14)25-17(20)13(12)7-19/h3-6,8-9,21H,2,10H2,1H3,(H2,20,25)(H,22,23,24)
• InChIKey: CFJVTWSOXBOVIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({5-[2-amino-3-cyano-6-(1H-pyrrol-2-yl)pyridin-4-yl]pyrimidin-2-yl}amino)acetate
• IUPAC传统名: ethyl 2-({5-[2-amino-3-cyano-6-(1H-pyrrol-2-yl)pyridin-4-yl]pyrimidin-2-yl}amino)acetate
• 别名: ethyl ({5-[2-amino-3-cyano-6-(1H-pyrrol-2-yl)pyridin-4-yl]pyrimidin-2-yl}amino)acetate

理论计算性质

JChem

• Acid pKa: 15.353298
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.2659259
• LogD (pH = 7.4): 1.266124
• Log P: 1.2661265
• 摩尔折射率: 101.5797 cm^3
• 极化性: 39.48178 Å^3
• 极化表面积: 142.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.94
• LOG S: -3.77
• 极化表面积: 142.6 Å^2
• 可自由旋转的化学键: 7