N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 517162
• 分子式: C13H16N4OS2
• 平均质量: 308.42234
• 单一同位素质量: 308.07655315
• SMILES: c12nc(cn1CCS2)CNC(=O)c1nc(sc1)CCC
• Canonical SMILES: CCCc1nc(cs1)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C13H16N4OS2/c1-2-3-11-16-10(8-20-11)12(18)14-6-9-7-17-4-5-19-13(17)15-9/h7-8H,2-6H2,1H3,(H,14,18)
• InChIKey: ZFHLZCDTQVMLAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.440224
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1107435
• LogD (pH = 7.4): 2.1522253
• Log P: 2.1527824
• 摩尔折射率: 80.9464 cm^3
• 极化性: 30.639252 Å^3
• 极化表面积: 59.81 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: 0.97
• LOG S: -2.28
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5