3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl](1-13C,2H4)propanamide

• ChemBase编号: 168865
• 分子式: C8H13N5OS2
• 平均质量: 260.34437484
• 单一同位素质量: 260.0595069
• SMILES: s1cc(nc1N=C(N)N)CSCC[13C](=O)N
• Canonical SMILES: N[13C](=O)CCSCc1csc(n1)N=C(N)N
• InChI: InChI=1S/C8H13N5OS2/c9-6(14)1-2-15-3-5-4-16-8(12-5)13-7(10)11/h4H,1-3H2,(H2,9,14)(H4,10,11,12,13)/i6+1
• InChIKey: BLXXXPVCYVHTQA-PTQBSOBMSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl](1-^1^3C,^2H₄)propanamide
• IUPAC传统名: 3-[({2-[(diaminomethylidene)amino]-1,3-thiazol-4-yl}methyl)sulfanyl](1-^1^3C,^2H₄)propanamide
• 别名: 3-[[[2-[(Aminoiminomethyl)amino]-4-thiazolyl]methyl]thio]propanamide-13C,d4; Famotidine-13C,d4 Amide Impurity

登记号

• PubChem SID: 162262997
• PubChem CID: 71316710

理论计算性质

• Acid pKa: 15.051494
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0614405
• LogD (pH = 7.4): -1.4872948
• Log P: -0.5288122
• 摩尔折射率: 66.5412 cm^3
• 极化性: 24.683193 Å^3
• 极化表面积: 120.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - F102272

Labelled Famotidine impurity.

参考文献

• Junnarkar, G., et al.: Pharm. Res., 12, 599 (1995)
• Singh, S., et al.: J. Pharm. Sci., 91, 253 (1995)