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

• ChemBase编号: 616191
• 分子式: C19H18N6O3
• 平均质量: 378.38462
• 单一同位素质量: 378.14403847
• SMILES: c1(c(nc(c2oc(cc2)C)cc1c1cnc(nc1)NCC(=O)OCC)N)C#N
• Canonical SMILES: CCOC(=O)CNc1ncc(cn1)c1cc(nc(c1C#N)N)c1ccc(o1)C
• InChI: InChI=1S/C19H18N6O3/c1-3-27-17(26)10-24-19-22-8-12(9-23-19)13-6-15(16-5-4-11(2)28-16)25-18(21)14(13)7-20/h4-6,8-9H,3,10H2,1-2H3,(H2,21,25)(H,22,23,24)
• InChIKey: AWNHVRONNJAWTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.1767
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.5260427
• LogD (pH = 7.4): 1.5260491
• Log P: 1.5260493
• 摩尔折射率: 104.484 cm^3
• 极化性: 40.421272 Å^3
• 极化表面积: 139.95 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: 7
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.81
• 极化表面积: 139.95 Å^2
• 可自由旋转的化学键: 7