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

• ChemBase编号: 612175
• 分子式: C16H18N4S
• 平均质量: 298.40592
• 单一同位素质量: 298.1252176
• SMILES: c1(c(ccs1)C)CN(Cc1nc[nH]c1)Cc1ncccc1
• Canonical SMILES: Cc1ccsc1CN(Cc1nc[nH]c1)Cc1ccccn1
• InChI: InChI=1S/C16H18N4S/c1-13-5-7-21-16(13)11-20(10-15-8-17-12-19-15)9-14-4-2-3-6-18-14/h2-8,12H,9-11H2,1H3,(H,17,19)
• InChIKey: LYELBWUEBZJYRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908309
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7128165
• LogD (pH = 7.4): 2.5734577
• Log P: 2.616693
• 摩尔折射率: 85.5105 cm^3
• 极化性: 32.883667 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -0.64
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6