[(2,3-dimethoxyphenyl)methyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase编号: 669665
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(ncc(cn1)CNCc1c(c(OC)ccc1)OC)c1cc(ccc1)C
• Canonical SMILES: COc1c(CNCc2cnc(nc2)c2cccc(c2)C)cccc1OC
• InChI: InChI=1S/C21H23N3O2/c1-15-6-4-7-17(10-15)21-23-12-16(13-24-21)11-22-14-18-8-5-9-19(25-2)20(18)26-3/h4-10,12-13,22H,11,14H2,1-3H3
• InChIKey: XBYYDSNJBZTXSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,3-dimethoxyphenyl)methyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC传统名: [(2,3-dimethoxyphenyl)methyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• 别名: (2,3-dimethoxybenzyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5479131
• LogD (pH = 7.4): 3.255238
• Log P: 3.755567
• 摩尔折射率: 113.9616 cm^3
• 极化性: 40.43535 Å^3
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.85
• 极化表面积: 56.27 Å^2
• 可自由旋转的化学键: 7