[(6-ethoxypyridin-3-yl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase编号: 334737
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: n1c(ccc(CN(C(Cc2nccnc2)C)C)c1)OCC
• Canonical SMILES: CCOc1ccc(cn1)CN(C(Cc1cnccn1)C)C
• InChI: InChI=1S/C16H22N4O/c1-4-21-16-6-5-14(10-19-16)12-20(3)13(2)9-15-11-17-7-8-18-15/h5-8,10-11,13H,4,9,12H2,1-3H3
• InChIKey: ITDMCLJKWRPSHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-ethoxypyridin-3-yl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: [(6-ethoxypyridin-3-yl)methyl](methyl)[1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: N-[(6-ethoxypyridin-3-yl)methyl]-N-methyl-1-pyrazin-2-ylpropan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.316566
• LogD (pH = 7.4): 0.44280437
• Log P: 1.5147523
• 摩尔折射率: 82.8639 cm^3
• 极化性: 32.24753 Å^3
• 极化表面积: 51.14 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: 0
• Log P: 1.57
• LOG S: -1.62
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 7