methyl 4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)benzoate

• ChemBase编号: 160023
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: c1(nc(=O)c2c([nH]1)[nH]cc2CCc1ccc(cc1)C(=O)OC)N
• Canonical SMILES: COC(=O)c1ccc(cc1)CCc1c[nH]c2c1c(=O)nc([nH]2)N
• InChI: InChI=1S/C16H16N4O3/c1-23-15(22)10-5-2-9(3-6-10)4-7-11-8-18-13-12(11)14(21)20-16(17)19-13/h2-3,5-6,8H,4,7H2,1H3,(H4,17,18,19,20,21)
• InChIKey: GDEKSBCRJKAARB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)benzoate
• IUPAC传统名: methyl 4-(2-{2-amino-4-oxo-1H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)benzoate
• 别名: 4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic Acid Methyl Ester; 4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoic Acid Methyl Ester

登记号

• CAS号: 155405-80-4
• PubChem SID: 162254158
• PubChem CID: 11023369

理论计算性质

• Acid pKa: 9.184041
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.7235787
• LogD (pH = 7.4): 2.71694
• Log P: 2.7236872
• 摩尔折射率: 86.1309 cm^3
• 极化性: 31.617777 Å^3
• 极化表面积: 109.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A604950

An intermediate in the preparation of Pemetrexed Disodium (P219500) and its derivatives as anticancer agents.

参考文献

• Min, T. et al.: Med. Chem. Res., 18, 495 (2009)
• Ma, Y. et al.: Zhong. Xin. Zaz., 16, 134 (2009)