[(1-ethylpyrrolidin-2-yl)methyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 754940
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: c1(ncc(cn1)CNCC1N(CCC1)CC)c1cc(ccc1)C
• Canonical SMILES: CCN1CCCC1CNCc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C19H26N4/c1-3-23-9-5-8-18(23)14-20-11-16-12-21-19(22-13-16)17-7-4-6-15(2)10-17/h4,6-7,10,12-13,18,20H,3,5,8-9,11,14H2,1-2H3
• InChIKey: XDQTVXOCVXGOGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethylpyrrolidin-2-yl)methyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: [(1-ethylpyrrolidin-2-yl)methyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• 别名: 1-(1-ethylpyrrolidin-2-yl)-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2136046
• LogD (pH = 7.4): 1.3400425
• Log P: 3.2083297
• 摩尔折射率: 106.4015 cm^3
• 极化性: 37.690598 Å^3
• 极化表面积: 41.05 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: 1
• Log P: 3.19
• LOG S: -3.19
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6