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

• ChemBase编号: 166760
• 分子式: C21H23N7O4
• 平均质量: 437.45182
• 单一同位素质量: 437.18115225
• SMILES: c1(nc(nc2c1nc(cn2)CN(c1ccc(cc1)C(=O)OCC)C)NC(=O)C)NC(=O)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(NC(=O)C)nc(n2)NC(=O)C)C
• InChI: InChI=1S/C21H23N7O4/c1-5-32-20(31)14-6-8-16(9-7-14)28(4)11-15-10-22-18-17(25-15)19(23-12(2)29)27-21(26-18)24-13(3)30/h6-10H,5,11H2,1-4H3,(H2,22,23,24,26,27,29,30)
• InChIKey: IDLWDJJUFDRRHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[(2,4-diacetamidopteridin-6-yl)methyl](methyl)amino}benzoate
• IUPAC传统名: ethyl 4-{[(2,4-diacetamidopteridin-6-yl)methyl](methyl)amino}benzoate
• 别名: N,N’-Diacetyl-4-amino-4-deoxy-N10-methylpteroic Acid Ethyl Ester; N,N'-Diacetyl DAMPA Ethyl Ester

登记号

• PubChem SID: 162260893
• PubChem CID: 71315869

理论计算性质

• Acid pKa: 11.072608
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.7235013
• LogD (pH = 7.4): 1.7234229
• Log P: 1.7235106
• 摩尔折射率: 120.9659 cm^3
• 极化性: 44.117275 Å^3
• 极化表面积: 139.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: Orange Solid

详细说明

Toronto Research Chemicals - D314000

Intermediate in the preparation of DAMPA metabolites.