{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}(methyl)[2-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 767983
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(ncc(cn1)CN(CCc1ncccc1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN(CCc1ccccn1)C
• InChI: InChI=1S/C20H22N4O/c1-24(12-10-18-5-3-4-11-21-18)15-16-13-22-20(23-14-16)17-6-8-19(25-2)9-7-17/h3-9,11,13-14H,10,12,15H2,1-2H3
• InChIKey: RMCNXAFINBSHIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}(methyl)[2-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: {[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}(methyl)[2-(pyridin-2-yl)ethyl]amine
• 别名: N-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-N-methyl-2-pyridin-2-ylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.49156812
• LogD (pH = 7.4): 2.2738588
• Log P: 2.9759238
• 摩尔折射率: 109.7722 cm^3
• 极化性: 38.864086 Å^3
• 极化表面积: 51.14 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: 0
• Log P: 2.85
• LOG S: -1.76
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 7