ethyl[(2-ethylpyrimidin-4-yl)methyl][2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amine

• ChemBase编号: 683134
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: n1c([nH]c2c1c(ccc2)C)CCN(Cc1nc(ncc1)CC)CC
• Canonical SMILES: CCN(Cc1ccnc(n1)CC)CCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H25N5/c1-4-17-20-11-9-15(21-17)13-24(5-2)12-10-18-22-16-8-6-7-14(3)19(16)23-18/h6-9,11H,4-5,10,12-13H2,1-3H3,(H,22,23)
• InChIKey: XQRIHDDWUBIYNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(2-ethylpyrimidin-4-yl)methyl][2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amine
• IUPAC传统名: ethyl[(2-ethylpyrimidin-4-yl)methyl][2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]amine
• 别名: N-ethyl-N-[(2-ethylpyrimidin-4-yl)methyl]-2-(4-methyl-1H-benzimidazol-2-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 12.918177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.196487
• LogD (pH = 7.4): 3.1907008
• Log P: 3.5538664
• 摩尔折射率: 97.3334 cm^3
• 极化性: 38.511784 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 2.91
• LOG S: -3.04
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7