(2-{[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl](thiophen-3-ylmethyl)amino}ethyl)dimethylamine

• ChemBase编号: 580003
• 分子式: C16H26N4S
• 平均质量: 306.46944
• 单一同位素质量: 306.18781785
• SMILES: c1([nH]c(nc1C)CC)CN(Cc1cscc1)CCN(C)C
• Canonical SMILES: CCc1nc(c([nH]1)CN(Cc1cscc1)CCN(C)C)C
• InChI: InChI=1S/C16H26N4S/c1-5-16-17-13(2)15(18-16)11-20(8-7-19(3)4)10-14-6-9-21-12-14/h6,9,12H,5,7-8,10-11H2,1-4H3,(H,17,18)
• InChIKey: SXKGUHMJOMTBEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl](thiophen-3-ylmethyl)amino}ethyl)dimethylamine
• IUPAC传统名: (2-{[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl](thiophen-3-ylmethyl)amino}ethyl)dimethylamine
• 别名: N-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-N',N'-dimethyl-N-(3-thienylmethyl)ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 14.463165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2384999
• LogD (pH = 7.4): 0.35740688
• Log P: 2.194704
• 摩尔折射率: 90.8296 cm^3
• 极化性: 34.854107 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.07
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 8