N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 714076
• 分子式: C15H23N5OS
• 平均质量: 321.44102
• 单一同位素质量: 321.16233138
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCc1n(c(nc1)SC)C)C
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)C(n1ccnc1C(C)C)C
• InChI: InChI=1S/C15H23N5OS/c1-10(2)13-16-6-7-20(13)11(3)14(21)17-8-12-9-18-15(22-5)19(12)4/h6-7,9-11H,8H2,1-5H3,(H,17,21)
• InChIKey: QACNSJGQAFCVSP-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-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: 2-(2-isopropylimidazol-1-yl)-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}propanamide
• 别名: 2-(2-isopropyl-1H-imidazol-1-yl)-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.54589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9252028
• LogD (pH = 7.4): 1.8366804
• Log P: 1.9706671
• 摩尔折射率: 89.4228 cm^3
• 极化性: 34.246155 Å^3
• 极化表面积: 64.74 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: 1.28
• LOG S: -2.64
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6