(2-methoxyethyl)({[2-(methoxymethyl)pyrimidin-5-yl]methyl})[(4-methylphenyl)methyl]amine

• ChemBase编号: 614485
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1c(ncc(CN(Cc2ccc(cc2)C)CCOC)c1)COC
• Canonical SMILES: COCCN(Cc1ccc(cc1)C)Cc1cnc(nc1)COC
• InChI: InChI=1S/C18H25N3O2/c1-15-4-6-16(7-5-15)12-21(8-9-22-2)13-17-10-19-18(14-23-3)20-11-17/h4-7,10-11H,8-9,12-14H2,1-3H3
• InChIKey: AZPKZOZPTSXXGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxyethyl)({[2-(methoxymethyl)pyrimidin-5-yl]methyl})[(4-methylphenyl)methyl]amine
• IUPAC传统名: (2-methoxyethyl)({[2-(methoxymethyl)pyrimidin-5-yl]methyl})[(4-methylphenyl)methyl]amine
• 别名: (2-methoxyethyl){[2-(methoxymethyl)pyrimidin-5-yl]methyl}(4-methylbenzyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.38857168
• LogD (pH = 7.4): 2.0209725
• Log P: 2.363716
• 摩尔折射率: 93.0401 cm^3
• 极化性: 35.690544 Å^3
• 极化表面积: 47.48 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: 1.62
• LOG S: -1.88
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 9