4-(2,6-dimethylpyridin-3-yl)-N-[1-(1H-imidazol-2-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 635046
• 分子式: C16H18N6
• 平均质量: 294.35432
• 单一同位素质量: 294.15929461
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)NC(c1ncc[nH]1)C
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NC(c1ncc[nH]1)C
• InChI: InChI=1S/C16H18N6/c1-10-4-5-13(11(2)20-10)14-6-7-19-16(22-14)21-12(3)15-17-8-9-18-15/h4-9,12H,1-3H3,(H,17,18)(H,19,21,22)
• InChIKey: WDRUUOYITJZGEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-N-[1-(1H-imidazol-2-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-N-[1-(1H-imidazol-2-yl)ethyl]pyrimidin-2-amine
• 别名: 4-(2,6-dimethylpyridin-3-yl)-N-[1-(1H-imidazol-2-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 12.428963
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.44257048
• LogD (pH = 7.4): 1.4945626
• Log P: 1.527377
• 摩尔折射率: 86.0407 cm^3
• 极化性: 33.35669 Å^3
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.63
• 极化表面积: 79.38 Å^2
• 可自由旋转的化学键: 4