[(2-methyl-1H-imidazol-4-yl)methyl][(2-phenoxypyridin-3-yl)methyl]amine

• ChemBase编号: 514125
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: n1c(c[nH]c1C)CNCc1c(Oc2ccccc2)nccc1
• Canonical SMILES: Cc1[nH]cc(n1)CNCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C17H18N4O/c1-13-20-12-15(21-13)11-18-10-14-6-5-9-19-17(14)22-16-7-3-2-4-8-16/h2-9,12,18H,10-11H2,1H3,(H,20,21)
• InChIKey: ZDIQNSRLKXJCLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methyl-1H-imidazol-4-yl)methyl][(2-phenoxypyridin-3-yl)methyl]amine
• IUPAC传统名: [(2-methyl-1H-imidazol-4-yl)methyl][(2-phenoxypyridin-3-yl)methyl]amine
• 别名: 1-(2-methyl-1H-imidazol-4-yl)-N-[(2-phenoxy-3-pyridinyl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 13.445428
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.49982598
• LogD (pH = 7.4): 1.9463596
• Log P: 2.2192066
• 摩尔折射率: 85.1893 cm^3
• 极化性: 33.14137 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: 1.37
• LOG S: -3.46
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6