3-methyl-N-[2-({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}amino)ethyl]pyridin-2-amine

• ChemBase编号: 729662
• 分子式: C23H23N5
• 平均质量: 369.46222
• 单一同位素质量: 369.19534576
• SMILES: c1(ncc(cn1)CNCCNc1ncccc1C)c1cc2c(cc1)cccc2
• Canonical SMILES: Cc1cccnc1NCCNCc1cnc(nc1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H23N5/c1-17-5-4-10-25-22(17)26-12-11-24-14-18-15-27-23(28-16-18)21-9-8-19-6-2-3-7-20(19)13-21/h2-10,13,15-16,24H,11-12,14H2,1H3,(H,25,26)
• InChIKey: KKPSEGKVYKBVAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[2-({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}amino)ethyl]pyridin-2-amine
• IUPAC传统名: 3-methyl-N-[2-({[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}amino)ethyl]pyridin-2-amine
• 别名: N-(3-methylpyridin-2-yl)-N'-{[2-(2-naphthyl)pyrimidin-5-yl]methyl}ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.066167
• LogD (pH = 7.4): 3.0065336
• Log P: 4.1667123
• 摩尔折射率: 125.3122 cm^3
• 极化性: 45.08604 Å^3
• 极化表面积: 62.73 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: 2
• Log P: 3.96
• LOG S: -4.26
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 7