(1H-imidazol-2-ylmethyl)(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 491911
• 分子式: C15H16N4S
• 平均质量: 284.37934
• 单一同位素质量: 284.10956753
• SMILES: n1c([nH]cc1)CN(Cc1cscc1)Cc1cnccc1
• Canonical SMILES: c1ccc(cn1)CN(Cc1ccsc1)Cc1[nH]ccn1
• InChI: InChI=1S/C15H16N4S/c1-2-13(8-16-4-1)9-19(10-14-3-7-20-12-14)11-15-17-5-6-18-15/h1-8,12H,9-11H2,(H,17,18)
• InChIKey: LDPKHXKKPGZDAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: (1H-imidazol-2-ylmethyl)(pyridin-3-ylmethyl)(3-thienylmethyl)amine

理论计算性质

JChem

• Acid pKa: 12.617909
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0566163
• LogD (pH = 7.4): 1.8445065
• Log P: 1.8810548
• 摩尔折射率: 81.0566 cm^3
• 极化性: 31.123 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: 1.39
• LOG S: -0.15
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6