{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}(prop-2-en-1-yl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 558180
• 分子式: C21H22N4
• 平均质量: 330.42618
• 单一同位素质量: 330.18444672
• SMILES: c1(ncc(cn1)CN(Cc1ncccc1)CC=C)c1cc(ccc1)C
• Canonical SMILES: C=CCN(Cc1ccccn1)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C21H22N4/c1-3-11-25(16-20-9-4-5-10-22-20)15-18-13-23-21(24-14-18)19-8-6-7-17(2)12-19/h3-10,12-14H,1,11,15-16H2,2H3
• InChIKey: SDIJKLRCPKFLET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}(prop-2-en-1-yl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: {[2-(3-methylphenyl)pyrimidin-5-yl]methyl}(prop-2-en-1-yl)(pyridin-2-ylmethyl)amine
• 别名: N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-N-(pyridin-2-ylmethyl)prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6349118
• LogD (pH = 7.4): 4.196942
• Log P: 4.211882
• 摩尔折射率: 112.8135 cm^3
• 极化性: 39.83756 Å^3
• 极化表面积: 41.91 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: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -2.0
• 极化表面积: 41.91 Å^2
• 可自由旋转的化学键: 7