[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl](methyl)[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amine

• ChemBase编号: 434858
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1n(cc(n1)CN(Cc1c(c(c(cn1)C)OC)C)C)c1ccccc1
• Canonical SMILES: COc1c(C)cnc(c1C)CN(Cc1nnn(c1)c1ccccc1)C
• InChI: InChI=1S/C19H23N5O/c1-14-10-20-18(15(2)19(14)25-4)13-23(3)11-16-12-24(22-21-16)17-8-6-5-7-9-17/h5-10,12H,11,13H2,1-4H3
• InChIKey: VWPDGFJIBNJASJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methoxy-3,5-dimethylpyridin-2-yl)methyl](methyl)[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amine
• IUPAC传统名: [(4-methoxy-3,5-dimethylpyridin-2-yl)methyl](methyl)[(1-phenyl-1,2,3-triazol-4-yl)methyl]amine
• 别名: 1-(4-methoxy-3,5-dimethyl-2-pyridinyl)-N-methyl-N-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1655996
• LogD (pH = 7.4): 3.0970237
• Log P: 3.1585011
• 摩尔折射率: 99.2763 cm^3
• 极化性: 38.322258 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 3.13
• LOG S: -3.33
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 6