{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}[(4-methyl-1H-imidazol-5-yl)methyl]amine

• ChemBase编号: 645379
• 分子式: C17H16F2N4O
• 平均质量: 330.3319464
• 单一同位素质量: 330.12921759
• SMILES: c1(Oc2c(cc(cc2)F)F)c(CNCc2c(nc[nH]2)C)cccn1
• Canonical SMILES: Fc1ccc(c(c1)F)Oc1ncccc1CNCc1[nH]cnc1C
• InChI: InChI=1S/C17H16F2N4O/c1-11-15(23-10-22-11)9-20-8-12-3-2-6-21-17(12)24-16-5-4-13(18)7-14(16)19/h2-7,10,20H,8-9H2,1H3,(H,22,23)
• InChIKey: RDANZDRTMHELDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}[(4-methyl-1H-imidazol-5-yl)methyl]amine
• IUPAC传统名: {[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}[(5-methyl-3H-imidazol-4-yl)methyl]amine
• 别名: 1-[2-(2,4-difluorophenoxy)-3-pyridinyl]-N-[(4-methyl-1H-imidazol-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.060379
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.10440282
• LogD (pH = 7.4): 1.9585091
• Log P: 2.3514452
• 摩尔折射率: 86.1726 cm^3
• 极化性: 32.502647 Å^3
• 极化表面积: 62.83 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: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -3.91
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6