(1H-imidazol-4-ylmethyl)(2-methylpropyl)[(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 427348
• 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(Cc1nc[nH]c1)CC(C)C
• Canonical SMILES: CC(CN(Cc1sccc1C)Cc1nc[nH]c1)C
• InChI: InChI=1S/C14H21N3S/c1-11(2)7-17(8-13-6-15-10-16-13)9-14-12(3)4-5-18-14/h4-6,10-11H,7-9H2,1-3H3,(H,15,16)
• InChIKey: GDNOORUVTMEHTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-4-ylmethyl)(2-methylpropyl)[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: (1H-imidazol-4-ylmethyl)(2-methylpropyl)[(3-methylthiophen-2-yl)methyl]amine
• 别名: (1H-imidazol-4-ylmethyl)isobutyl[(3-methyl-2-thienyl)methyl]amine

理论计算性质

JChem

• Acid pKa: 12.908488
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.68253756
• LogD (pH = 7.4): 2.3182425
• Log P: 3.2727234
• 摩尔折射率: 77.3212 cm^3
• 极化性: 29.715488 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