N,N-diethyl-5-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]pyridin-2-amine

• ChemBase编号: 361839
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: c1(c2n(ccn2)C)n(c2cnc(N(CC)CC)cc2)ccn1
• Canonical SMILES: CCN(c1ccc(cn1)n1ccnc1c1nccn1C)CC
• InChI: InChI=1S/C16H20N6/c1-4-21(5-2)14-7-6-13(12-19-14)22-11-9-18-16(22)15-17-8-10-20(15)3/h6-12H,4-5H2,1-3H3
• InChIKey: SDNMCTUUPUYBDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-5-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]pyridin-2-amine
• IUPAC传统名: N,N-diethyl-5-[2-(1-methylimidazol-2-yl)imidazol-1-yl]pyridin-2-amine
• 别名: N,N-diethyl-5-(1'-methyl-1H,1'H-2,2'-biimidazol-1-yl)pyridin-2-amine

理论计算性质

JChem

• Log P: 2.4423764
• 摩尔折射率: 119.0073 cm^3
• 极化性: 33.189762 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6891739
• LogD (pH = 7.4): 2.4188378

Provided by Chembridge

• Log P: 3.14
• LOG S: -4.04
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0