N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 421924
• 分子式: C13H18N4OS2
• 平均质量: 310.43822
• 单一同位素质量: 310.09220322
• SMILES: c1(nc(sc1)CCC)C(=O)NCc1n(c(nc1)SC)C
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1cnc(n1C)SC
• InChI: InChI=1S/C13H18N4OS2/c1-4-5-11-16-10(8-20-11)12(18)14-6-9-7-15-13(19-3)17(9)2/h7-8H,4-6H2,1-3H3,(H,14,18)
• InChIKey: ADVVWDBYUVPKFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.582381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3277757
• LogD (pH = 7.4): 2.421161
• Log P: 2.422522
• 摩尔折射率: 83.1119 cm^3
• 极化性: 31.353703 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.96
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6