2-amino-4-ethyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 781733
• 分子式: C11H16N6OS2
• 平均质量: 312.41434
• 单一同位素质量: 312.08270116
• SMILES: c1(c(nc(s1)N)CC)C(=O)NCCSc1n(cnn1)C
• Canonical SMILES: CCc1nc(sc1C(=O)NCCSc1nncn1C)N
• InChI: InChI=1S/C11H16N6OS2/c1-3-7-8(20-10(12)15-7)9(18)13-4-5-19-11-16-14-6-17(11)2/h6H,3-5H2,1-2H3,(H2,12,15)(H,13,18)
• InChIKey: ILTFUDGTOGWPJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-ethyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-4-ethyl-N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,3-thiazole-5-carboxamide
• 别名: 2-amino-4-ethyl-N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.350837
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.52303034
• LogD (pH = 7.4): 0.52525294
• Log P: 0.5252814
• 摩尔折射率: 83.0098 cm^3
• 极化性: 29.855354 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.53
• LOG S: -1.93
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 6