3-(4-methyl-1,3-thiazol-5-yl)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}propanamide

• ChemBase编号: 665203
• 分子式: C13H18N4OS2
• 平均质量: 310.43822
• 单一同位素质量: 310.09220322
• SMILES: c1(n(c(cn1)CNC(=O)CCc1c(ncs1)C)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)CCc1scnc1C
• InChI: InChI=1S/C13H18N4OS2/c1-9-11(20-8-16-9)4-5-12(18)14-6-10-7-15-13(19-3)17(10)2/h7-8H,4-6H2,1-3H3,(H,14,18)
• InChIKey: QIFBCMUPUYMYCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 82.9973 cm^3
• 极化性: 31.546589 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
• Acid pKa: 14.913401
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3619466
• LogD (pH = 7.4): 1.4556805
• Log P: 1.457046

Provided by Chembridge

• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.81