dimethyl(2-{[(2-methylphenyl)methyl]({[2-(pyridin-2-yl)pyrimidin-5-yl]methyl})amino}ethyl)amine

• ChemBase编号: 645617
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c1(ncc(cn1)CN(Cc1c(C)cccc1)CCN(C)C)c1ncccc1
• Canonical SMILES: CN(CCN(Cc1ccccc1C)Cc1cnc(nc1)c1ccccn1)C
• InChI: InChI=1S/C22H27N5/c1-18-8-4-5-9-20(18)17-27(13-12-26(2)3)16-19-14-24-22(25-15-19)21-10-6-7-11-23-21/h4-11,14-15H,12-13,16-17H2,1-3H3
• InChIKey: MKBZQJJJPGGHOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{[(2-methylphenyl)methyl]({[2-(pyridin-2-yl)pyrimidin-5-yl]methyl})amino}ethyl)amine
• IUPAC传统名: dimethyl(2-{[(2-methylphenyl)methyl]({[2-(pyridin-2-yl)pyrimidin-5-yl]methyl})amino}ethyl)amine
• 别名: N,N-dimethyl-N'-(2-methylbenzyl)-N'-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.34364024
• LogD (pH = 7.4): 1.9732708
• Log P: 3.7099044
• 摩尔折射率: 121.8201 cm^3
• 极化性: 43.44888 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.44
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 8