[(6-methoxypyridin-3-yl)methyl](methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 467533
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: n1n(cc(c1)CCN(Cc1cnc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cn1)CN(CCc1cnn(c1)C)C
• InChI: InChI=1S/C14H20N4O/c1-17(7-6-13-9-16-18(2)11-13)10-12-4-5-14(19-3)15-8-12/h4-5,8-9,11H,6-7,10H2,1-3H3
• InChIKey: OZHPBOZCPUMKGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-methoxypyridin-3-yl)methyl](methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: [(6-methoxypyridin-3-yl)methyl](methyl)[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: N-[(6-methoxypyridin-3-yl)methyl]-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.341774
• LogD (pH = 7.4): 0.39997616
• Log P: 1.5747508
• 摩尔折射率: 87.4915 cm^3
• 极化性: 28.923601 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.14
• LOG S: -1.06
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6