(1H-imidazol-2-ylmethyl)(2-methylpropyl)[(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 768087
• 分子式: C14H21N3S
• 平均质量: 263.40164
• 单一同位素质量: 263.14561869
• SMILES: c1(c(ccs1)C)CN(Cc1ncc[nH]1)CC(C)C
• Canonical SMILES: CC(CN(Cc1sccc1C)Cc1[nH]ccn1)C
• InChI: InChI=1S/C14H21N3S/c1-11(2)8-17(10-14-15-5-6-16-14)9-13-12(3)4-7-18-13/h4-7,11H,8-10H2,1-3H3,(H,15,16)
• InChIKey: BCNPPUZIBWFMQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)(2-methylpropyl)[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)(2-methylpropyl)[(3-methylthiophen-2-yl)methyl]amine
• 别名: (1H-imidazol-2-ylmethyl)isobutyl[(3-methyl-2-thienyl)methyl]amine

理论计算性质

JChem

• Acid pKa: 12.618191
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.110861
• LogD (pH = 7.4): 2.7086306
• Log P: 3.2644181
• 摩尔折射率: 77.1704 cm^3
• 极化性: 29.71629 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.12
• LOG S: -2.78
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 6