[2-(1H-imidazol-1-yl)ethyl](methyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 446080
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1(ncc(cn1)CN(CCn1cncc1)C)c1cc(ccc1)C
• Canonical SMILES: CN(Cc1cnc(nc1)c1cccc(c1)C)CCn1cncc1
• InChI: InChI=1S/C18H21N5/c1-15-4-3-5-17(10-15)18-20-11-16(12-21-18)13-22(2)8-9-23-7-6-19-14-23/h3-7,10-12,14H,8-9,13H2,1-2H3
• InChIKey: CYAKXYSBGZYSBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1H-imidazol-1-yl)ethyl](methyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: [2-(imidazol-1-yl)ethyl](methyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amine
• 别名: 2-(1H-imidazol-1-yl)-N-methyl-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23253193
• LogD (pH = 7.4): 2.1737688
• Log P: 2.674375
• 摩尔折射率: 103.6578 cm^3
• 极化性: 35.82015 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -2.58
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6