[(dimethyl-1,3-thiazol-5-yl)methyl][(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amine

• ChemBase编号: 349576
• 分子式: C14H22N4S
• 平均质量: 278.41628
• 单一同位素质量: 278.15651772
• SMILES: c1(sc(nc1C)C)CN(Cc1n(ccn1)C)C(C)C
• Canonical SMILES: CC(N(Cc1nccn1C)Cc1sc(nc1C)C)C
• InChI: InChI=1S/C14H22N4S/c1-10(2)18(9-14-15-6-7-17(14)5)8-13-11(3)16-12(4)19-13/h6-7,10H,8-9H2,1-5H3
• InChIKey: ACJMQLXITGAKNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2968529
• LogD (pH = 7.4): 1.5097065
• Log P: 1.6365383
• 摩尔折射率: 79.5839 cm^3
• 极化性: 30.519457 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 2.16
• LOG S: -2.07
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5