N,N-dimethyl-3-[2-(morpholin-4-ylmethyl)phenyl]pyrazin-2-amine

• ChemBase编号: 428037
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(c(nccn1)N(C)C)c1c(CN2CCOCC2)cccc1
• Canonical SMILES: CN(c1nccnc1c1ccccc1CN1CCOCC1)C
• InChI: InChI=1S/C17H22N4O/c1-20(2)17-16(18-7-8-19-17)15-6-4-3-5-14(15)13-21-9-11-22-12-10-21/h3-8H,9-13H2,1-2H3
• InChIKey: SDYJGCMWZVMUOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[2-(morpholin-4-ylmethyl)phenyl]pyrazin-2-amine
• IUPAC传统名: N,N-dimethyl-3-[2-(morpholin-4-ylmethyl)phenyl]pyrazin-2-amine
• 别名: N,N-dimethyl-3-[2-(morpholin-4-ylmethyl)phenyl]pyrazin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6091767
• LogD (pH = 7.4): 1.8835746
• Log P: 1.9963744
• 摩尔折射率: 88.8677 cm^3
• 极化性: 35.02799 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 2.14
• LOG S: -2.19
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4