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

• ChemBase编号: 691538
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: c1(c(nc(c2c[nH]cc2)cc1c1cnc(nc1)N(CC(=O)OCC)C)N)C#N
• Canonical SMILES: CCOC(=O)CN(c1ncc(cn1)c1cc(nc(c1C#N)N)c1c[nH]cc1)C
• InChI: InChI=1S/C19H19N7O2/c1-3-28-17(27)11-26(2)19-23-9-13(10-24-19)14-6-16(12-4-5-22-8-12)25-18(21)15(14)7-20/h4-6,8-10,22H,3,11H2,1-2H3,(H2,21,25)
• InChIKey: ARHZUBPHUWGYDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 133.81 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.64

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 16.166494
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.9811935
• LogD (pH = 7.4): 1.9813887
• Log P: 1.9813912
• 摩尔折射率: 105.937 cm^3
• 极化性: 41.331417 Å^3
• 极化表面积: 133.81 Å^2