(1H-imidazol-4-ylmethyl)({[2-(2-methylphenoxy)pyridin-3-yl]methyl})amine

• ChemBase编号: 771193
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1(Oc2c(C)cccc2)c(CNCc2nc[nH]c2)cccn1
• Canonical SMILES: Cc1ccccc1Oc1ncccc1CNCc1c[nH]cn1
• InChI: InChI=1S/C17H18N4O/c1-13-5-2-3-7-16(13)22-17-14(6-4-8-20-17)9-18-10-15-11-19-12-21-15/h2-8,11-12,18H,9-10H2,1H3,(H,19,21)
• InChIKey: SEKRJHXXGNYUKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-4-ylmethyl)({[2-(2-methylphenoxy)pyridin-3-yl]methyl})amine
• IUPAC传统名: (1H-imidazol-4-ylmethyl)({[2-(2-methylphenoxy)pyridin-3-yl]methyl})amine
• 别名: (1H-imidazol-4-ylmethyl){[2-(2-methylphenoxy)-3-pyridinyl]methyl}amine

理论计算性质

JChem

• Acid pKa: 12.911477
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.044344
• LogD (pH = 7.4): 2.3942094
• Log P: 2.6095634
• 摩尔折射率: 85.7898 cm^3
• 极化性: 33.14281 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: 1.6
• LOG S: -2.82
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6