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

• ChemBase编号: 533554
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: c1(ncc(CN(C(c2ncccc2)C)C)cn1)OC
• Canonical SMILES: COc1ncc(cn1)CN(C(c1ccccn1)C)C
• InChI: InChI=1S/C14H18N4O/c1-11(13-6-4-5-7-15-13)18(2)10-12-8-16-14(19-3)17-9-12/h4-9,11H,10H2,1-3H3
• InChIKey: HIGXTAXODFEHKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.59708416
• LogD (pH = 7.4): 1.613647
• Log P: 1.6692837
• 摩尔折射率: 74.1016 cm^3
• 极化性: 28.64544 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