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

• ChemBase编号: 418519
• 分子式: C20H17N5
• 平均质量: 327.38248
• 单一同位素质量: 327.14839557
• SMILES: c1(nc(c2c3c(ccc2)cccc3)cnn1)N(Cc1cnccc1)C
• Canonical SMILES: CN(c1nncc(n1)c1cccc2c1cccc2)Cc1cccnc1
• InChI: InChI=1S/C20H17N5/c1-25(14-15-6-5-11-21-12-15)20-23-19(13-22-24-20)18-10-4-8-16-7-2-3-9-17(16)18/h2-13H,14H2,1H3
• InChIKey: FMFBSKUSTULBAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(naphthalen-1-yl)-N-(pyridin-3-ylmethyl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-methyl-5-(naphthalen-1-yl)-N-(pyridin-3-ylmethyl)-1,2,4-triazin-3-amine
• 别名: N-methyl-5-(1-naphthyl)-N-(3-pyridinylmethyl)-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): 3.313803
• LogD (pH = 7.4): 3.385138
• Log P: 3.3861485
• 摩尔折射率: 100.6303 cm^3
• 极化性: 39.742607 Å^3
• 极化表面积: 54.8 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: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.93
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 4