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

• ChemBase编号: 313646
• 分子式: C16H24N6
• 平均质量: 300.40196
• 单一同位素质量: 300.2062448
• SMILES: c1(ncc(cn1)CN(CCn1cncc1)C)N1CCCCC1
• Canonical SMILES: CN(Cc1cnc(nc1)N1CCCCC1)CCn1cncc1
• InChI: InChI=1S/C16H24N6/c1-20(9-10-21-8-5-17-14-21)13-15-11-18-16(19-12-15)22-6-3-2-4-7-22/h5,8,11-12,14H,2-4,6-7,9-10,13H2,1H3
• InChIKey: XLMUPDAOGNGBDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(1H-imidazol-1-yl)ethyl](methyl){[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: [2-(imidazol-1-yl)ethyl](methyl){[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}amine
• 别名: 2-(1H-imidazol-1-yl)-N-methyl-N-[(2-piperidin-1-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): -0.8962699
• LogD (pH = 7.4): 0.96552765
• Log P: 1.5352552
• 摩尔折射率: 89.7221 cm^3
• 极化性: 33.37326 Å^3
• 极化表面积: 50.08 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: 1.81
• LOG S: -1.93
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6