{2-[2-(2-methoxypyrimidin-5-yl)-1H-imidazol-1-yl]ethyl}dimethylamine

• ChemBase编号: 551660
• 分子式: C12H17N5O
• 平均质量: 247.29628
• 单一同位素质量: 247.14331019
• SMILES: c1(n(ccn1)CCN(C)C)c1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)c1nccn1CCN(C)C
• InChI: InChI=1S/C12H17N5O/c1-16(2)6-7-17-5-4-13-11(17)10-8-14-12(18-3)15-9-10/h4-5,8-9H,6-7H2,1-3H3
• InChIKey: MICHYJDLBOWCGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2-(2-methoxypyrimidin-5-yl)-1H-imidazol-1-yl]ethyl}dimethylamine
• IUPAC传统名: {2-[2-(2-methoxypyrimidin-5-yl)imidazol-1-yl]ethyl}dimethylamine
• 别名: 2-[2-(2-methoxypyrimidin-5-yl)-1H-imidazol-1-yl]-N,N-dimethylethanamine

理论计算性质

JChem

• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8795986
• LogD (pH = 7.4): -1.0628134
• Log P: 0.71947104
• 摩尔折射率: 80.1037 cm^3
• 极化性: 26.963182 Å^3

Provided by Chembridge

• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 0.2
• LOG S: -1.48