(1H-imidazol-2-ylmethyl)[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine

• ChemBase编号: 777112
• 分子式: C16H18N4S
• 平均质量: 298.40592
• 单一同位素质量: 298.1252176
• SMILES: s1c(ccc1C)CN(Cc1ncc[nH]1)Cc1ccncc1
• Canonical SMILES: Cc1ccc(s1)CN(Cc1[nH]ccn1)Cc1ccncc1
• InChI: InChI=1S/C16H18N4S/c1-13-2-3-15(21-13)11-20(12-16-18-8-9-19-16)10-14-4-6-17-7-5-14/h2-9H,10-12H2,1H3,(H,18,19)
• InChIKey: LJCMVHKYPRYDNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)[(5-methylthiophen-2-yl)methyl](pyridin-4-ylmethyl)amine
• 别名: (1H-imidazol-2-ylmethyl)[(5-methyl-2-thienyl)methyl](pyridin-4-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 12.617898
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5992908
• LogD (pH = 7.4): 2.6005921
• Log P: 2.659355
• 摩尔折射率: 85.897 cm^3
• 极化性: 32.886913 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: 1.89
• LOG S: -0.68
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6