({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 433991
• 分子式: C14H22N4S
• 平均质量: 278.41628
• 单一同位素质量: 278.15651772
• SMILES: n1c([nH]cc1C)CN(Cc1scc(c1)CN(C)C)C
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)Cc1scc(c1)CN(C)C
• InChI: InChI=1S/C14H22N4S/c1-11-6-15-14(16-11)9-18(4)8-13-5-12(10-19-13)7-17(2)3/h5-6,10H,7-9H2,1-4H3,(H,15,16)
• InChIKey: KNJVRIUZPUBRMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: ({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• 别名: ({4-[(dimethylamino)methyl]-2-thienyl}methyl)methyl[(4-methyl-1H-imidazol-2-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 14.010576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3107226
• LogD (pH = 7.4): 0.56316084
• Log P: 1.5794604
• 摩尔折射率: 81.5192 cm^3
• 极化性: 31.246912 Å^3
• 极化表面积: 35.16 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: 1.6
• LOG S: -1.59
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6