5-(4-methoxyphenyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]-1,2,4-triazin-3-amine

• ChemBase编号: 654054
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(nc(c2ccc(cc2)OC)cnn1)N(CCC1CCOCC1)C
• Canonical SMILES: COc1ccc(cc1)c1cnnc(n1)N(CCC1CCOCC1)C
• InChI: InChI=1S/C18H24N4O2/c1-22(10-7-14-8-11-24-12-9-14)18-20-17(13-19-21-18)15-3-5-16(23-2)6-4-15/h3-6,13-14H,7-12H2,1-2H3
• InChIKey: PMHFOEUGWZHLKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxyphenyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(4-methoxyphenyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]-1,2,4-triazin-3-amine
• 别名: 5-(4-methoxyphenyl)-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5204628
• LogD (pH = 7.4): 2.5205998
• Log P: 2.5206015
• 摩尔折射率: 96.1591 cm^3
• 极化性: 36.9598 Å^3
• 极化表面积: 60.37 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: 2.76
• LOG S: -3.24
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 5