ethyl 4-{[(2,4-diamino-7-cyanopteridin-6-yl)methyl](methyl)amino}benzoate

• ChemBase编号: 165018
• 分子式: C18H18N8O2
• 平均质量: 378.38792
• 单一同位素质量: 378.15527186
• SMILES: c1(nc(nc2c1nc(c(n2)C#N)CN(c1ccc(cc1)C(=O)OCC)C)N)N
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N(Cc1nc2c(N)nc(nc2nc1C#N)N)C
• InChI: InChI=1S/C18H18N8O2/c1-3-28-17(27)10-4-6-11(7-5-10)26(2)9-13-12(8-19)23-16-14(22-13)15(20)24-18(21)25-16/h4-7H,3,9H2,1-2H3,(H4,20,21,23,24,25)
• InChIKey: YGVUAAIEQYWHEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(2,4-diamino-7-cyanopteridin-6-yl)methyl](methyl)amino}benzoate
• IUPAC传统名: ethyl 4-{[(2,4-diamino-7-cyanopteridin-6-yl)methyl](methyl)amino}benzoate
• 别名: 4-Amino-4-deoxy-7-cyano-N10-methylpteroic Acid Ethyl Ester; 7-Cyano DAMPA Ethyl Ester

登记号

• PubChem SID: 162259151
• PubChem CID: 71315001

理论计算性质

• Acid pKa: 15.859836
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 1.8321197
• LogD (pH = 7.4): 1.8321837
• Log P: 1.8321846
• 摩尔折射率: 105.9903 cm^3
• 极化性: 38.429047 Å^3
• 极化表面积: 156.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: Red Solid

详细说明

Toronto Research Chemicals - C963000

Intermediate in the preparation of DAMPA metabolites.