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

• ChemBase编号: 785086
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c1(c(nc(s1)N)CC)C(=O)NCc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: CCc1nc(sc1C(=O)NCc1ccc(cc1)N1CCCC1=O)N
• InChI: InChI=1S/C17H20N4O2S/c1-2-13-15(24-17(18)20-13)16(23)19-10-11-5-7-12(8-6-11)21-9-3-4-14(21)22/h5-8H,2-4,9-10H2,1H3,(H2,18,20)(H,19,23)
• InChIKey: WEZJGNZLORVSQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.329427
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5771776
• LogD (pH = 7.4): 1.5792505
• Log P: 1.5792769
• 摩尔折射率: 93.9045 cm^3
• 极化性: 34.994213 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: 1.27
• LOG S: -2.8
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 5