3-{3-[(3,5-dimethoxyphenyl)methoxy]phenyl}-N-methylpyrazin-2-amine

• ChemBase编号: 475356
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(c(nccn1)NC)c1cc(OCc2cc(cc(c2)OC)OC)ccc1
• Canonical SMILES: CNc1nccnc1c1cccc(c1)OCc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C20H21N3O3/c1-21-20-19(22-7-8-23-20)15-5-4-6-16(11-15)26-13-14-9-17(24-2)12-18(10-14)25-3/h4-12H,13H2,1-3H3,(H,21,23)
• InChIKey: XSBIMQAQEULCAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(3,5-dimethoxyphenyl)methoxy]phenyl}-N-methylpyrazin-2-amine
• IUPAC传统名: 3-{3-[(3,5-dimethoxyphenyl)methoxy]phenyl}-N-methylpyrazin-2-amine
• 别名: 3-{3-[(3,5-dimethoxybenzyl)oxy]phenyl}-N-methylpyrazin-2-amine

理论计算性质

JChem

• Acid pKa: 19.7733
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8895447
• LogD (pH = 7.4): 2.8896701
• Log P: 2.8896716
• 摩尔折射率: 101.0179 cm^3
• 极化性: 39.615177 Å^3
• 极化表面积: 65.5 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: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.18
• 极化表面积: 65.5 Å^2
• 可自由旋转的化学键: 7