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

• ChemBase编号: 398012
• 分子式: C13H20N4S
• 平均质量: 264.3897
• 单一同位素质量: 264.14086766
• SMILES: c1(n(cnc1)CC)CN(CCc1c(ncs1)C)C
• Canonical SMILES: CCn1cncc1CN(CCc1scnc1C)C
• InChI: InChI=1S/C13H20N4S/c1-4-17-9-14-7-12(17)8-16(3)6-5-13-11(2)15-10-18-13/h7,9-10H,4-6,8H2,1-3H3
• InChIKey: HZTPEMRWSXVDSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0521768
• LogD (pH = 7.4): 0.51130307
• Log P: 1.2323943
• 摩尔折射率: 76.1403 cm^3
• 极化性: 28.68051 Å^3

Provided by Chembridge

• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 0.87
• LOG S: -0.86