[(6-methoxypyridin-3-yl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 574168
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: N(C(c1ncncc1)C)(Cc1cnc(cc1)OC)C
• Canonical SMILES: COc1ccc(cn1)CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C14H18N4O/c1-11(13-6-7-15-10-17-13)18(2)9-12-4-5-14(19-3)16-8-12/h4-8,10-11H,9H2,1-3H3
• InChIKey: VVWYXXTWTMLOTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-methoxypyridin-3-yl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: [(6-methoxypyridin-3-yl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-[(6-methoxypyridin-3-yl)methyl]-N-methyl-1-pyrimidin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.52719706
• LogD (pH = 7.4): 1.5312487
• Log P: 1.5849553
• 摩尔折射率: 74.4691 cm^3
• 极化性: 28.640505 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: 0.75
• LOG S: -0.72
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 5