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

• ChemBase编号: 332058
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: c1(nc(c2c3c(ccc2)cccc3)cnn1)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(c1nncc(n1)c1cccc2c1cccc2)C
• InChI: InChI=1S/C19H18N6/c1-13-10-20-18(22-13)12-25(2)19-23-17(11-21-24-19)16-9-5-7-14-6-3-4-8-15(14)16/h3-11H,12H2,1-2H3,(H,20,22)
• InChIKey: NCOXKBHYZQJLKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0614867
• LogD (pH = 7.4): 2.6706803
• Log P: 2.6898875
• 摩尔折射率: 99.6605 cm^3
• 极化性: 39.174652 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 2.95
• LOG S: -4.89
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4