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

• ChemBase编号: 485939
• 分子式: C19H18N6
• 平均质量: 330.38642
• 单一同位素质量: 330.15929461
• SMILES: c1(nc(c2cc3c(cc2)cccc3)cnn1)N(Cc1n(ccn1)C)C
• Canonical SMILES: CN(c1nncc(n1)c1ccc2c(c1)cccc2)Cc1nccn1C
• InChI: InChI=1S/C19H18N6/c1-24-10-9-20-18(24)13-25(2)19-22-17(12-21-23-19)16-8-7-14-5-3-4-6-15(14)11-16/h3-12H,13H2,1-2H3
• InChIKey: FCWJCJWDMDUGJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-(naphthalen-2-yl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-(naphthalen-2-yl)-1,2,4-triazin-3-amine
• 别名: N-methyl-N-[(1-methyl-1H-imidazol-2-yl)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): 2.2333598
• LogD (pH = 7.4): 2.7645197
• Log P: 2.7821934
• 摩尔折射率: 99.9657 cm^3
• 极化性: 39.16654 Å^3
• 极化表面积: 59.73 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: 2.7
• LOG S: -4.28
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4