dimethyl[(4-{[(2-{[(E)-1-[(2H3)methylamino]-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}-1,3-thiazol-2-yl)methyl]amine

• ChemBase编号: 175538
• 分子式: C12H21N5O2S2
• 平均质量: 331.45744
• 单一同位素质量: 331.11366694
• SMILES: C(SCCN/C(=C/[N+](=O)[O-])/NC)c1csc(n1)CN(C)C
• Canonical SMILES: CN/C(=C\[N+](=O)[O-])/NCCSCc1csc(n1)CN(C)C
• InChI: InChI=1S/C12H21N5O2S2/c1-13-11(6-17(18)19)14-4-5-20-8-10-9-21-12(15-10)7-16(2)3/h6,9,13-14H,4-5,7-8H2,1-3H3/b11-6+
• InChIKey: SGXXNSQHWDMGGP-IZZDOVSWSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[(4-{[(2-{[(E)-1-[(^2H₃)methylamino]-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}-1,3-thiazol-2-yl)methyl]amine
• IUPAC传统名: dimethyl[(4-{[(2-{[(E)-1-[(^2H₃)methylamino]-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}-1,3-thiazol-2-yl)methyl]amine
• 别名: N-[2-[[[2-[(Dimethylamino)methyl]-4-thiazolyl]methyl]thio]ethyl]-N’-(methyl-d3)-2-nitro-1,1-ethenediamine; LY-139037-d3; ZE-101-d3; ZL-101-d3; Axid-d3; Calmaxid-d3; Cronizat-d3; Distaxid-d3; Gastrax-d3; Nizax-d3; Nizaxid-d3; Nizatidine-d3

登记号

• CAS号: 1246833-99-7
• PubChem SID: 164231448
• PubChem CID: 71751149

理论计算性质

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5839727
• LogD (pH = 7.4): 0.65984267
• Log P: 0.76301336
• 摩尔折射率: 96.8422 cm^3
• 极化性: 33.263428 Å^3
• 极化表面积: 86.01 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; DMSO; Methanol
• 外观: Pale Yellow Solid
• 熔点: 108-110°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - N598502

Labelled Nizatidine. Histamine H2-receptor antagonist related to Ranitidine (R120000). Antiulcerative.

参考文献

• Callaghan, J.T., et al.: Clin. Pharmacol. Ther., 37, 162 (1985)
• Secor, J.W., et al.: Br. J. Clin. Pharmacol., 20, 710 (1985)
• Knadler, M.P., et al.: Drug Metab. Dispos., 14, 175 (1985)
• Wozniak, T.J., et al.: Anal. Profiles Drug Subs., 19, 397(1990)