[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl][2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]methylamine

• ChemBase编号: 522853
• 分子式: C17H22FN5
• 平均质量: 315.3884832
• 单一同位素质量: 315.18592395
• SMILES: c1([nH]c(nc1C)CC)CN(CCc1nc2c([nH]1)ccc(c2)F)C
• Canonical SMILES: CCc1nc(c([nH]1)CN(CCc1nc2c([nH]1)ccc(c2)F)C)C
• InChI: InChI=1S/C17H22FN5/c1-4-16-19-11(2)15(22-16)10-23(3)8-7-17-20-13-6-5-12(18)9-14(13)21-17/h5-6,9H,4,7-8,10H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: UTEROUWLLQEQQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl][2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]methylamine
• IUPAC传统名: [(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl][2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]methylamine
• 别名: N-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-2-(5-fluoro-1H-benzimidazol-2-yl)-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 12.505916
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9620096
• LogD (pH = 7.4): 1.3625115
• Log P: 2.1347568
• 摩尔折射率: 88.858 cm^3
• 极化性: 34.88085 Å^3
• 极化表面积: 60.6 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: 2
• Log P: 2.33
• LOG S: -2.48
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 6