[(4-methyl-1H-imidazol-5-yl)methyl]({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)amine

• ChemBase编号: 707088
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(c(CNCc2c(nc[nH]2)C)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNCc1[nH]cnc1C
• InChI: InChI=1S/C17H19N5O/c1-12-5-6-15(9-20-12)23-17-14(4-3-7-19-17)8-18-10-16-13(2)21-11-22-16/h3-7,9,11,18H,8,10H2,1-2H3,(H,21,22)
• InChIKey: YGYOICRQHLVSKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methyl-1H-imidazol-5-yl)methyl]({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)amine
• IUPAC传统名: [(5-methyl-3H-imidazol-4-yl)methyl]({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)amine
• 别名: 1-(4-methyl-1H-imidazol-5-yl)-N-({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.060379
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.404654
• LogD (pH = 7.4): 0.5840536
• Log P: 0.97973907
• 摩尔折射率: 88.1744 cm^3
• 极化性: 34.003933 Å^3
• 极化表面积: 75.72 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: 5
• 质子供体: 2
• Log P: 0.32
• LOG S: -3.45
• 极化表面积: 75.72 Å^2
• 可自由旋转的化学键: 6