5-{1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 374364
• 分子式: C16H20N4O2S2
• 平均质量: 364.4856
• 单一同位素质量: 364.1027679
• SMILES: c1(C(=O)N2C(c3sc(C(=O)N)cc3)CCC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCCC1c1ccc(s1)C(=O)N)C
• InChI: InChI=1S/C16H20N4O2S2/c1-3-18-16-19-9(2)13(24-16)15(22)20-8-4-5-10(20)11-6-7-12(23-11)14(17)21/h6-7,10H,3-5,8H2,1-2H3,(H2,17,21)(H,18,19)
• InChIKey: LXCKMBYHOOMHRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: 5-(1-{[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]carbonyl}-2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.484285
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7934963
• LogD (pH = 7.4): 1.7936735
• Log P: 1.7936754
• 摩尔折射率: 96.5057 cm^3
• 极化性: 35.377567 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.08
• LOG S: -3.63
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5