{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase编号: 636409
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1(n(ccn1)CCOC)CN(C(c1ncncc1)C)C
• Canonical SMILES: COCCn1ccnc1CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C14H21N5O/c1-12(13-4-5-15-11-17-13)18(2)10-14-16-6-7-19(14)8-9-20-3/h4-7,11-12H,8-10H2,1-3H3
• InChIKey: BUMNIWIYHHIVTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: {[1-(2-methoxyethyl)imidazol-2-yl]methyl}(methyl)[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-N-methyl-1-pyrimidin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.10571735
• LogD (pH = 7.4): 0.47771576
• Log P: 0.49723846
• 摩尔折射率: 78.0713 cm^3
• 极化性: 29.972296 Å^3
• 极化表面积: 56.07 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: 5
• 质子供体: 0
• Log P: -0.25
• LOG S: -1.3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 7