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

• ChemBase编号: 777782
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: c1(n(cnn1)CCCOC)C(NCc1cnc(nc1)c1cc(ccc1)C)C
• Canonical SMILES: COCCCn1cnnc1C(NCc1cnc(nc1)c1cccc(c1)C)C
• InChI: InChI=1S/C20H26N6O/c1-15-6-4-7-18(10-15)19-22-12-17(13-23-19)11-21-16(2)20-25-24-14-26(20)8-5-9-27-3/h4,6-7,10,12-14,16,21H,5,8-9,11H2,1-3H3
• InChIKey: GQYLDFINWDXYPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: {1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• 别名: 1-[4-(3-methoxypropyl)-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): 0.6792596
• LogD (pH = 7.4): 1.7038486
• Log P: 1.7607237
• 摩尔折射率: 118.8327 cm^3
• 极化性: 41.1318 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: -0.17
• LOG S: -2.03
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 9