[(2-ethylpyrimidin-4-yl)methyl](methyl)[(1-phenylpyrrolidin-3-yl)methyl]amine

• ChemBase编号: 438372
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: N1(CC(CN(Cc2nc(ncc2)CC)C)CC1)c1ccccc1
• Canonical SMILES: CCc1nccc(n1)CN(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C19H26N4/c1-3-19-20-11-9-17(21-19)15-22(2)13-16-10-12-23(14-16)18-7-5-4-6-8-18/h4-9,11,16H,3,10,12-15H2,1-2H3
• InChIKey: WNZPNTGAKCGJGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethylpyrimidin-4-yl)methyl](methyl)[(1-phenylpyrrolidin-3-yl)methyl]amine
• IUPAC传统名: [(2-ethylpyrimidin-4-yl)methyl](methyl)[(1-phenylpyrrolidin-3-yl)methyl]amine
• 别名: 1-(2-ethylpyrimidin-4-yl)-N-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2345009
• LogD (pH = 7.4): 2.9381902
• Log P: 3.3785744
• 摩尔折射率: 96.0619 cm^3
• 极化性: 36.589184 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.21
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6