[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl](methyl){[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 675415
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1([nH]c(nc1C)CC)CN(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CCc1nc(c([nH]1)CN(Cc1onc(c1)c1ccncc1)C)C
• InChI: InChI=1S/C17H21N5O/c1-4-17-19-12(2)16(20-17)11-22(3)10-14-9-15(21-23-14)13-5-7-18-8-6-13/h5-9H,4,10-11H2,1-3H3,(H,19,20)
• InChIKey: YBSKRKSJDHGVDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.82691884
• LogD (pH = 7.4): 1.2443923
• Log P: 1.4955673
• 摩尔折射率: 89.6315 cm^3
• 极化性: 35.19562 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -1.6
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 6