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

• ChemBase编号: 333469
• 分子式: C11H15N5OS3
• 平均质量: 329.4647
• 单一同位素质量: 329.04387313
• SMILES: c1(c(nc(s1)N)CC)C(=O)NCCSc1sc(nn1)C
• Canonical SMILES: CCc1nc(sc1C(=O)NCCSc1nnc(s1)C)N
• InChI: InChI=1S/C11H15N5OS3/c1-3-7-8(20-10(12)14-7)9(17)13-4-5-18-11-16-15-6(2)19-11/h3-5H2,1-2H3,(H2,12,14)(H,13,17)
• InChIKey: HZEQEMLTCJMBOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3508415
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2765192
• LogD (pH = 7.4): 1.2786111
• Log P: 1.2786379
• 摩尔折射率: 84.714 cm^3
• 极化性: 30.875275 Å^3
• 极化表面积: 93.79 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: 1.49
• LOG S: -2.88
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 6