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

• ChemBase编号: 687907
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(n(c(nc1)C)C)CN(Cc1cc(no1)c1ncccc1)C
• Canonical SMILES: CN(Cc1cnc(n1C)C)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C16H19N5O/c1-12-18-9-13(21(12)3)10-20(2)11-14-8-16(19-22-14)15-6-4-5-7-17-15/h4-9H,10-11H2,1-3H3
• InChIKey: MDXDJKCTHWVDQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.68149495
• LogD (pH = 7.4): 1.037758
• Log P: 1.2731878
• 摩尔折射率: 84.9378 cm^3
• 极化性: 33.35576 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.82
• LOG S: -1.06
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5