4-(3,6-dimethylpyrazin-2-yl)-2-{[(2,2-diphenylethyl)amino]methyl}phenol

• ChemBase编号: 622522
• 分子式: C27H27N3O
• 平均质量: 409.52278
• 单一同位素质量: 409.2154125
• SMILES: c1(nc(cnc1C)C)c1cc(c(cc1)O)CNCC(c1ccccc1)c1ccccc1
• Canonical SMILES: Cc1cnc(c(n1)c1ccc(c(c1)CNCC(c1ccccc1)c1ccccc1)O)C
• InChI: InChI=1S/C27H27N3O/c1-19-16-29-20(2)27(30-19)23-13-14-26(31)24(15-23)17-28-18-25(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,25,28,31H,17-18H2,1-2H3
• InChIKey: UXUCTOZXVTZKMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,6-dimethylpyrazin-2-yl)-2-{[(2,2-diphenylethyl)amino]methyl}phenol
• IUPAC传统名: 4-(3,6-dimethylpyrazin-2-yl)-2-{[(2,2-diphenylethyl)amino]methyl}phenol
• 别名: 4-(3,6-dimethyl-2-pyrazinyl)-2-{[(2,2-diphenylethyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 7.6391826
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6509864
• LogD (pH = 7.4): 3.055634
• Log P: 3.4645038
• 摩尔折射率: 124.8545 cm^3
• 极化性: 49.894722 Å^3
• 极化表面积: 58.04 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: 4.96
• LOG S: -6.08
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 7