{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}(1H-imidazol-4-ylmethyl)amine

• ChemBase编号: 681536
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1(Oc2c(cccc2C)C)c(CNCc2nc[nH]c2)cccn1
• Canonical SMILES: Cc1cccc(c1Oc1ncccc1CNCc1c[nH]cn1)C
• InChI: InChI=1S/C18H20N4O/c1-13-5-3-6-14(2)17(13)23-18-15(7-4-8-21-18)9-19-10-16-11-20-12-22-16/h3-8,11-12,19H,9-10H2,1-2H3,(H,20,22)
• InChIKey: BWYXHHKZSZHVTJ-UHFFFAOYSA-N

名称和登记号

名称

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

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): 1.5578623
• LogD (pH = 7.4): 2.9076705
• Log P: 3.1229846
• 摩尔折射率: 90.831 cm^3
• 极化性: 34.909542 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: 2.1
• LOG S: -3.19
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6