{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}(methyl)[(3-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 843189
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(ncc(cn1)CN(Cc1ncccc1C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN(Cc1ncccc1C)C
• InChI: InChI=1S/C20H22N4O/c1-15-5-4-10-21-19(15)14-24(2)13-16-11-22-20(23-12-16)17-6-8-18(25-3)9-7-17/h4-12H,13-14H2,1-3H3
• InChIKey: IXPUUUICKKNPCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}(methyl)[(3-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: {[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}(methyl)[(3-methylpyridin-2-yl)methyl]amine
• 别名: 1-[2-(4-methoxyphenyl)pyrimidin-5-yl]-N-methyl-N-[(3-methylpyridin-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3240454
• LogD (pH = 7.4): 3.2423687
• Log P: 3.2849503
• 摩尔折射率: 110.114 cm^3
• 极化性: 38.86169 Å^3
• 极化表面积: 51.14 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: 3.08
• LOG S: -1.96
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 6