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

• ChemBase编号: 341145
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(nc(c2ccc(cc2)OC)cnn1)N(CCN(CC)CC)C
• Canonical SMILES: CCN(CCN(c1nncc(n1)c1ccc(cc1)OC)C)CC
• InChI: InChI=1S/C17H25N5O/c1-5-22(6-2)12-11-21(3)17-19-16(13-18-20-17)14-7-9-15(23-4)10-8-14/h7-10,13H,5-6,11-12H2,1-4H3
• InChIKey: NFDFBTFKXJDRLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-5-(4-methoxyphenyl)-N-methyl-1,2,4-triazin-3-amine
• IUPAC传统名: N-[2-(diethylamino)ethyl]-5-(4-methoxyphenyl)-N-methyl-1,2,4-triazin-3-amine
• 别名: N,N-diethyl-N'-[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]-N'-methyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7780702
• LogD (pH = 7.4): 0.7723771
• Log P: 2.4644601
• 摩尔折射率: 95.7039 cm^3
• 极化性: 36.696053 Å^3
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -1.78
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 4