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

• ChemBase编号: 396819
• 分子式: C13H18N4O
• 平均质量: 246.30822
• 单一同位素质量: 246.14806122
• SMILES: n1c([nH]cc1C)CN(Cc1c(nccc1)OC)C
• Canonical SMILES: COc1ncccc1CN(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C13H18N4O/c1-10-7-15-12(16-10)9-17(2)8-11-5-4-6-14-13(11)18-3/h4-7H,8-9H2,1-3H3,(H,15,16)
• InChIKey: LOMOWBYTLIMJBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.010586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17085567
• LogD (pH = 7.4): 0.9177694
• Log P: 0.9442961
• 摩尔折射率: 70.7064 cm^3
• 极化性: 27.16951 Å^3
• 极化表面积: 54.04 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -1.87
• 极化表面积: 54.04 Å^2