({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]methylamine

• ChemBase编号: 406034
• 分子式: C17H21FN4S
• 平均质量: 332.4388432
• 单一同位素质量: 332.14709591
• SMILES: n1c([nH]c2c1ccc(c2)F)CN(Cc1scc(c1)CN(C)C)C
• Canonical SMILES: CN(Cc1[nH]c2c(n1)ccc(c2)F)Cc1scc(c1)CN(C)C
• InChI: InChI=1S/C17H21FN4S/c1-21(2)8-12-6-14(23-11-12)9-22(3)10-17-19-15-5-4-13(18)7-16(15)20-17/h4-7,11H,8-10H2,1-3H3,(H,19,20)
• InChIKey: CHKNZACUPGDCDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]methylamine
• IUPAC传统名: ({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]methylamine
• 别名: ({4-[(dimethylamino)methyl]-2-thienyl}methyl)[(6-fluoro-1H-benzimidazol-2-yl)methyl]methylamine

理论计算性质

JChem

• Acid pKa: 11.081017
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0415254
• LogD (pH = 7.4): 1.9411521
• Log P: 2.9955204
• 摩尔折射率: 93.0998 cm^3
• 极化性: 36.632225 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: 3.16
• LOG S: -3.31
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6