(2Z)-but-2-enedioic acid ethyl N-(2-amino-6-{[(4-fluorophenyl)methyl]amino}pyridin-3-yl)carbamate

• ChemBase编号: 169288
• 分子式: C19H21FN4O6
• 平均质量: 420.3916432
• 单一同位素质量: 420.14451263
• SMILES: c1c(ccc(c1)CNc1ccc(c(n1)N)NC(=O)OCC)F.C(=C\C(=O)O)\C(=O)O
• Canonical SMILES: OC(=O)/C=C\C(=O)O.CCOC(=O)Nc1ccc(nc1N)NCc1ccc(cc1)F
• InChI: InChI=1S/C15H17FN4O2.C4H4O4/c1-2-22-15(21)19-12-7-8-13(20-14(12)17)18-9-10-3-5-11(16)6-4-10;5-3(6)1-2-4(7)8/h3-8H,2,9H2,1H3,(H,19,21)(H3,17,18,20);1-2H,(H,5,6)(H,7,8)/b;2-1-
• InChIKey: DPYIXBFZUMCMJM-BTJKTKAUSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-but-2-enedioic acid ethyl N-(2-amino-6-{[(4-fluorophenyl)methyl]amino}pyridin-3-yl)carbamate
• IUPAC传统名: flupirtine; maleic acid
• 别名: N-[2-Amino-6-[[(4-fluorophenyl)methyl]amino]-3-pyridinyl]carbamic Acid Ethyl Ester (2Z)-2-Butenedioate; 2-Amino-6-[(p-fluorobenzyl)amino]-3-pyridinecarbamic Acid Ethyl Ester Maleate; W 2964M; Flupirtine Maleate

登记号

• CAS号: 75507-68-5
• PubChem SID: 162263420
• PubChem CID: 6435335

理论计算性质

• Acid pKa: 12.896986
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.9672019
• LogD (pH = 7.4): 2.319763
• Log P: 2.669325
• 摩尔折射率: 85.4865 cm^3
• 极化性: 30.264492 Å^3
• 极化表面积: 89.27 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: DMSO; Methanol
• 外观: Off-White Solid
• 熔点: 186-188°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - F598510

Analgesic. Substituted pyridine with central analgesic properties.

参考文献

• Vaupel, D., et al.: Eur. J. Pharmacol., 162, 447 (1989)
• Nickel, B., et al.: Arzneim.-Forsch., 40, 909 (1989)
• Lunemann, J., et al.: J. Immunol., 168, 4881 (2002).