ethyl({[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl})[(1-methylpyrrolidin-3-yl)methyl]amine

• ChemBase编号: 745816
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(ncc(cn1)CN(CC1CN(CC1)C)CC)c1ccc(cc1)OC
• Canonical SMILES: CCN(Cc1cnc(nc1)c1ccc(cc1)OC)CC1CCN(C1)C
• InChI: InChI=1S/C20H28N4O/c1-4-24(14-16-9-10-23(2)13-16)15-17-11-21-20(22-12-17)18-5-7-19(25-3)8-6-18/h5-8,11-12,16H,4,9-10,13-15H2,1-3H3
• InChIKey: DUUMQBZDHFMQSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl})[(1-methylpyrrolidin-3-yl)methyl]amine
• IUPAC传统名: ethyl({[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl})[(1-methylpyrrolidin-3-yl)methyl]amine
• 别名: N-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5566216
• LogD (pH = 7.4): 0.17881425
• Log P: 2.571269
• 摩尔折射率: 113.4572 cm^3
• 极化性: 40.25437 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.27
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7