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

• ChemBase编号: 598045
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1(c(ncc1CNCc1c(Oc2c(OC)cccc2)nccc1)C)C
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNCc1cnc(n1C)C
• InChI: InChI=1S/C19H22N4O2/c1-14-22-13-16(23(14)2)12-20-11-15-7-6-10-21-19(15)25-18-9-5-4-8-17(18)24-3/h4-10,13,20H,11-12H2,1-3H3
• InChIKey: MGAHTHHMXHWOLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20416911
• LogD (pH = 7.4): 1.6967561
• Log P: 2.1237407
• 摩尔折射率: 96.9489 cm^3
• 极化性: 37.414974 Å^3
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.95
• LOG S: -3.61
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 6