[(4-fluoro-3-methoxyphenyl)methyl](methyl)(pyrazin-2-ylmethyl)amine

• ChemBase编号: 499351
• 分子式: C14H16FN3O
• 平均质量: 261.2947432
• 单一同位素质量: 261.12774037
• SMILES: c1(c(ccc(c1)CN(Cc1nccnc1)C)F)OC
• Canonical SMILES: COc1cc(ccc1F)CN(Cc1cnccn1)C
• InChI: InChI=1S/C14H16FN3O/c1-18(10-12-8-16-5-6-17-12)9-11-3-4-13(15)14(7-11)19-2/h3-8H,9-10H2,1-2H3
• InChIKey: WKMYVXGDVOVHTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluoro-3-methoxyphenyl)methyl](methyl)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: [(4-fluoro-3-methoxyphenyl)methyl](methyl)(pyrazin-2-ylmethyl)amine
• 别名: (4-fluoro-3-methoxybenzyl)methyl(pyrazin-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41483343
• LogD (pH = 7.4): 1.2377317
• Log P: 1.2702734
• 摩尔折射率: 71.0569 cm^3
• 极化性: 27.351862 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.27
• LOG S: -1.18
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5