methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 381718
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: n1(c(ncc1)C)CCN(Cc1cnc(nc1)c1ncccc1)C
• Canonical SMILES: CN(Cc1cnc(nc1)c1ccccn1)CCn1ccnc1C
• InChI: InChI=1S/C17H20N6/c1-14-18-7-8-23(14)10-9-22(2)13-15-11-20-17(21-12-15)16-5-3-4-6-19-16/h3-8,11-12H,9-10,13H2,1-2H3
• InChIKey: GTXNNVBBRBGHLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: methyl[2-(2-methylimidazol-1-yl)ethyl]{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• 别名: N-methyl-2-(2-methyl-1H-imidazol-1-yl)-N-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2901262
• LogD (pH = 7.4): 0.9587327
• Log P: 1.5657805
• 摩尔折射率: 100.5284 cm^3
• 极化性: 34.914654 Å^3
• 极化表面积: 59.73 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: 1.05
• LOG S: -1.34
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6