N-(1,4-dioxan-2-ylmethyl)-N-methyl-5-(naphthalen-2-yl)-1,2,4-triazin-3-amine

• ChemBase编号: 465308
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(nc(c2cc3c(cc2)cccc3)cnn1)N(CC1OCCOC1)C
• Canonical SMILES: CN(c1nncc(n1)c1ccc2c(c1)cccc2)CC1COCCO1
• InChI: InChI=1S/C19H20N4O2/c1-23(12-17-13-24-8-9-25-17)19-21-18(11-20-22-19)16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10-11,17H,8-9,12-13H2,1H3
• InChIKey: ARESIRPOMYCVHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-5-(naphthalen-2-yl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-5-(naphthalen-2-yl)-1,2,4-triazin-3-amine
• 别名: N-(1,4-dioxan-2-ylmethyl)-N-methyl-5-(2-naphthyl)-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): 2.673542
• LogD (pH = 7.4): 2.6736376
• Log P: 2.6736388
• 摩尔折射率: 97.9628 cm^3
• 极化性: 38.98453 Å^3
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.1
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 4