{2,2-dimethyl-3-[2-(thiophen-3-yl)-1H-imidazol-1-yl]propyl}dimethylamine

• ChemBase编号: 652222
• 分子式: C14H21N3S
• 平均质量: 263.40164
• 单一同位素质量: 263.14561869
• SMILES: c1(n(CC(CN(C)C)(C)C)ccn1)c1cscc1
• Canonical SMILES: CN(CC(Cn1ccnc1c1cscc1)(C)C)C
• InChI: InChI=1S/C14H21N3S/c1-14(2,10-16(3)4)11-17-7-6-15-13(17)12-5-8-18-9-12/h5-9H,10-11H2,1-4H3
• InChIKey: BGLSYRCZQBGPIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2,2-dimethyl-3-[2-(thiophen-3-yl)-1H-imidazol-1-yl]propyl}dimethylamine
• IUPAC传统名: {2,2-dimethyl-3-[2-(thiophen-3-yl)imidazol-1-yl]propyl}dimethylamine
• 别名: N,N,2,2-tetramethyl-3-[2-(3-thienyl)-1H-imidazol-1-yl]propan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.9989223
• LogD (pH = 7.4): 0.6483516
• Log P: 2.9339435
• 摩尔折射率: 87.7607 cm^3
• 极化性: 30.409607 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.04
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5