[(5-chloro-2,3-dimethoxyphenyl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 863005
• 分子式: C16H20ClN3O2
• 平均质量: 321.8019
• 单一同位素质量: 321.12440458
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN(C(c1ncncc1)C)C
• Canonical SMILES: COc1c(CN(C(c2ccncn2)C)C)cc(cc1OC)Cl
• InChI: InChI=1S/C16H20ClN3O2/c1-11(14-5-6-18-10-19-14)20(2)9-12-7-13(17)8-15(21-3)16(12)22-4/h5-8,10-11H,9H2,1-4H3
• InChIKey: PQFQLIRNFFIWNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-2,3-dimethoxyphenyl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: [(5-chloro-2,3-dimethoxyphenyl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: (5-chloro-2,3-dimethoxybenzyl)methyl(1-pyrimidin-4-ylethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0051098
• LogD (pH = 7.4): 2.6360018
• Log P: 2.6545436
• 摩尔折射率: 87.5805 cm^3
• 极化性: 33.924934 Å^3
• 极化表面积: 47.48 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: 5
• 质子供体: 0
• Log P: 2.3
• LOG S: -2.5
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 6