[(2-methoxypyrimidin-5-yl)methyl](methyl)[1-(pyridin-3-yl)ethyl]amine

• ChemBase编号: 856160
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: c1(ncc(CN(C(c2cnccc2)C)C)cn1)OC
• Canonical SMILES: COc1ncc(cn1)CN(C(c1cccnc1)C)C
• InChI: InChI=1S/C14H18N4O/c1-11(13-5-4-6-15-9-13)18(2)10-12-7-16-14(19-3)17-8-12/h4-9,11H,10H2,1-3H3
• InChIKey: WZKCFNCHFVBBQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-methoxypyrimidin-5-yl)methyl](methyl)[1-(pyridin-3-yl)ethyl]amine
• IUPAC传统名: [(2-methoxypyrimidin-5-yl)methyl](methyl)[1-(pyridin-3-yl)ethyl]amine
• 别名: N-[(2-methoxypyrimidin-5-yl)methyl]-N-methyl-1-pyridin-3-ylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.42477852
• LogD (pH = 7.4): 1.1522985
• Log P: 1.4356227
• 摩尔折射率: 74.5487 cm^3
• 极化性: 28.644526 Å^3
• 极化表面积: 51.14 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: 5
• 质子供体: 0
• Log P: 1.05
• LOG S: 0.33
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5