N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-5-(naphthalen-2-yl)-1,2,4-triazin-3-amine

• ChemBase编号: 327910
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c1(nc(c2cc3c(cc2)cccc3)cnn1)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(c1nncc(n1)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C20H20N6/c1-3-26-11-10-21-19(26)14-25(2)20-23-18(13-22-24-20)17-9-8-15-6-4-5-7-16(15)12-17/h4-13H,3,14H2,1-2H3
• InChIKey: ZYELNCSGUPVINM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-5-(naphthalen-2-yl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-5-(naphthalen-2-yl)-1,2,4-triazin-3-amine
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-5-(2-naphthyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6046062
• LogD (pH = 7.4): 3.1223412
• Log P: 3.1390014
• 摩尔折射率: 104.7143 cm^3
• 极化性: 41.013065 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.23
• LOG S: -5.15
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4