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

• ChemBase编号: 845421
• 分子式: C15H16N4OS3
• 平均质量: 364.50874
• 单一同位素质量: 364.04862415
• SMILES: c1(C(=O)N(Cc2nc(sc2)c2sccc2)C)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N(Cc1csc(n1)c1cccs1)C)N
• InChI: InChI=1S/C15H16N4OS3/c1-3-10-12(23-15(16)18-10)14(20)19(2)7-9-8-22-13(17-9)11-5-4-6-21-11/h4-6,8H,3,7H2,1-2H3,(H2,16,18)
• InChIKey: DPGMXCPICKQZPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.8080435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0143263
• LogD (pH = 7.4): 3.016331
• Log P: 3.0163565
• 摩尔折射率: 104.6047 cm^3
• 极化性: 35.76284 Å^3
• 极化表面积: 72.11 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: 1
• Log P: 1.99
• LOG S: -3.56
• 极化表面积: 72.11 Å^2
• 可自由旋转的化学键: 5