{[2-(furan-2-yl)pyrimidin-5-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine

• ChemBase编号: 616306
• 分子式: C15H15N5O
• 平均质量: 281.3125
• 单一同位素质量: 281.12766013
• SMILES: c1(ncc(cn1)CN(Cc1nccnc1)C)c1occc1
• Canonical SMILES: CN(Cc1cnccn1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C15H15N5O/c1-20(11-13-9-16-4-5-17-13)10-12-7-18-15(19-8-12)14-3-2-6-21-14/h2-9H,10-11H2,1H3
• InChIKey: RUJLUXUPJGVQAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(furan-2-yl)pyrimidin-5-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: {[2-(furan-2-yl)pyrimidin-5-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• 别名: 1-[2-(2-furyl)pyrimidin-5-yl]-N-methyl-N-(pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.37308428
• LogD (pH = 7.4): 0.79390264
• Log P: 0.8030565
• 摩尔折射率: 88.8436 cm^3
• 极化性: 30.539452 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 0.24
• LOG S: -1.76
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5