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

• ChemBase编号: 863675
• 分子式: C13H18N4OS
• 平均质量: 278.37322
• 单一同位素质量: 278.12013222
• SMILES: n1c([nH]cc1C)CN(C(=O)CCc1c(ncs1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)CCc1scnc1C)C
• InChI: InChI=1S/C13H18N4OS/c1-9-6-14-12(16-9)7-17(3)13(18)5-4-11-10(2)15-8-19-11/h6,8H,4-5,7H2,1-3H3,(H,14,16)
• InChIKey: PCTQYCMLBDJRGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19970454
• LogD (pH = 7.4): 0.40989432
• Log P: 0.42911437
• 摩尔折射率: 74.8061 cm^3
• 极化性: 28.482275 Å^3
• 极化表面积: 61.88 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: 0.18
• LOG S: -3.11
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5