2-methyl-6-{[5-(naphthalen-1-yl)-1,2,4-triazin-3-yl]amino}heptan-2-ol

• ChemBase编号: 570288
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(nc(c2c3c(ccc2)cccc3)cnn1)NC(CCCC(O)(C)C)C
• Canonical SMILES: CC(Nc1nncc(n1)c1cccc2c1cccc2)CCCC(O)(C)C
• InChI: InChI=1S/C21H26N4O/c1-15(8-7-13-21(2,3)26)23-20-24-19(14-22-25-20)18-12-6-10-16-9-4-5-11-17(16)18/h4-6,9-12,14-15,26H,7-8,13H2,1-3H3,(H,23,24,25)
• InChIKey: SFIVFANKHNGLKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{[5-(naphthalen-1-yl)-1,2,4-triazin-3-yl]amino}heptan-2-ol
• IUPAC传统名: 2-methyl-6-{[5-(naphthalen-1-yl)-1,2,4-triazin-3-yl]amino}heptan-2-ol
• 别名: 2-methyl-6-{[5-(1-naphthyl)-1,2,4-triazin-3-yl]amino}-2-heptanol

理论计算性质

JChem

• Acid pKa: 13.568341
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6895144
• LogD (pH = 7.4): 3.6895967
• Log P: 3.6895978
• 摩尔折射率: 107.8189 cm^3
• 极化性: 42.693043 Å^3
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.25
• LOG S: -5.47
• 极化表面积: 70.93 Å^2
• 可自由旋转的化学键: 7