{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 737226
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1(c(nnc1)CCNCc1cnc(nc1)c1cc(ccc1)C)CCOC
• Canonical SMILES: COCCn1cnnc1CCNCc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C19H24N6O/c1-15-4-3-5-17(10-15)19-21-12-16(13-22-19)11-20-7-6-18-24-23-14-25(18)8-9-26-2/h3-5,10,12-14,20H,6-9,11H2,1-2H3
• InChIKey: HLCVRBHEEYUNRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: {2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• 别名: 2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6367216
• LogD (pH = 7.4): 0.012948608
• Log P: 1.3539529
• 摩尔折射率: 114.1728 cm^3
• 极化性: 39.212246 Å^3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.07
• LOG S: -2.02
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 9