[2-({[2-(methoxymethyl)pyrimidin-5-yl]methyl}[(2-methylphenyl)methyl]amino)ethyl]dimethylamine

• ChemBase编号: 395231
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1c(ncc(CN(Cc2c(C)cccc2)CCN(C)C)c1)COC
• Canonical SMILES: COCc1ncc(cn1)CN(Cc1ccccc1C)CCN(C)C
• InChI: InChI=1S/C19H28N4O/c1-16-7-5-6-8-18(16)14-23(10-9-22(2)3)13-17-11-20-19(15-24-4)21-12-17/h5-8,11-12H,9-10,13-15H2,1-4H3
• InChIKey: SIKSOJHOEPEAFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-({[2-(methoxymethyl)pyrimidin-5-yl]methyl}[(2-methylphenyl)methyl]amino)ethyl]dimethylamine
• IUPAC传统名: [2-({[2-(methoxymethyl)pyrimidin-5-yl]methyl}[(2-methylphenyl)methyl]amino)ethyl]dimethylamine
• 别名: N-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-N',N'-dimethyl-N-(2-methylbenzyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.88016856
• LogD (pH = 7.4): 0.74839026
• Log P: 2.483649
• 摩尔折射率: 100.0157 cm^3
• 极化性: 38.381874 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.23
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 9