N-{2-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]ethyl}-3-methylpyridin-2-amine

• ChemBase编号: 819617
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(n(ccn1)CCNc1ncccc1C)C1CC(OCC1)(C)C
• Canonical SMILES: Cc1cccnc1NCCn1ccnc1C1CCOC(C1)(C)C
• InChI: InChI=1S/C18H26N4O/c1-14-5-4-7-19-16(14)20-8-10-22-11-9-21-17(22)15-6-12-23-18(2,3)13-15/h4-5,7,9,11,15H,6,8,10,12-13H2,1-3H3,(H,19,20)
• InChIKey: SKKSJPOQPLSBRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]ethyl}-3-methylpyridin-2-amine
• IUPAC传统名: N-{2-[2-(2,2-dimethyloxan-4-yl)imidazol-1-yl]ethyl}-3-methylpyridin-2-amine
• 别名: N-{2-[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-imidazol-1-yl]ethyl}-3-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28475595
• LogD (pH = 7.4): 2.1850376
• Log P: 2.4843795
• 摩尔折射率: 93.6385 cm^3
• 极化性: 35.120235 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.53
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 5