(1-methoxypropan-2-yl)({[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl})amine

• ChemBase编号: 370940
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c(nc([nH]1)CNC(COC)C)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: COCC(NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1)C
• InChI: InChI=1S/C20H24N4O/c1-14-7-9-16(10-8-14)19-20(17-6-4-5-11-21-17)24-18(23-19)12-22-15(2)13-25-3/h4-11,15,22H,12-13H2,1-3H3,(H,23,24)
• InChIKey: ZYPDNMIWQWRYTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methoxypropan-2-yl)({[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl})amine
• IUPAC传统名: (1-methoxypropan-2-yl)({[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl})amine
• 别名: (2-methoxy-1-methylethyl){[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}amine

理论计算性质

JChem

• Acid pKa: 11.094888
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.93258536
• LogD (pH = 7.4): 2.6359959
• Log P: 3.137792
• 摩尔折射率: 99.3403 cm^3
• 极化性: 41.44095 Å^3
• 极化表面积: 62.83 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: 4
• 质子供体: 2
• Log P: 3.91
• LOG S: -3.98
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7