methyl[(4-methyl-1,3-thiazol-2-yl)methyl]{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 451763
• 分子式: C13H20N4S
• 平均质量: 264.3897
• 单一同位素质量: 264.14086766
• SMILES: c1(n(cnc1)C(C)C)CN(Cc1nc(cs1)C)C
• Canonical SMILES: CN(Cc1cncn1C(C)C)Cc1scc(n1)C
• InChI: InChI=1S/C13H20N4S/c1-10(2)17-9-14-5-12(17)6-16(4)7-13-15-11(3)8-18-13/h5,8-10H,6-7H2,1-4H3
• InChIKey: DRMMVXHBJVZFCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4241399
• LogD (pH = 7.4): 1.2513235
• Log P: 1.3010353
• 摩尔折射率: 75.2366 cm^3
• 极化性: 28.760212 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: 2.08
• LOG S: -1.9
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5