[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 584333
• 分子式: C13H20N4S
• 平均质量: 264.3897
• 单一同位素质量: 264.14086766
• SMILES: c1(nc(sc1C)C)C(N(Cc1n(ccn1)C)C)C
• Canonical SMILES: CN(C(c1nc(sc1C)C)C)Cc1nccn1C
• InChI: InChI=1S/C13H20N4S/c1-9(13-10(2)18-11(3)15-13)17(5)8-12-14-6-7-16(12)4/h6-7,9H,8H2,1-5H3
• InChIKey: CVHMKFASEYQKPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2148528
• LogD (pH = 7.4): 1.8713208
• Log P: 1.8954426
• 摩尔折射率: 75.0689 cm^3
• 极化性: 28.68151 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.63
• LOG S: -1.51
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4