4-(2,6-dimethylpyridin-3-yl)-N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)pyrimidin-2-amine

• ChemBase编号: 652571
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: n12c(ncc1CCNc1nc(c3c(nc(cc3)C)C)ccn1)cccc2
• Canonical SMILES: Cc1ccc(c(n1)C)c1ccnc(n1)NCCc1cnc2n1cccc2
• InChI: InChI=1S/C20H20N6/c1-14-6-7-17(15(2)24-14)18-9-11-22-20(25-18)21-10-8-16-13-23-19-5-3-4-12-26(16)19/h3-7,9,11-13H,8,10H2,1-2H3,(H,21,22,25)
• InChIKey: LCLSSAITPFGJOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)pyrimidin-2-amine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)pyrimidin-2-amine
• 别名: 4-(2,6-dimethylpyridin-3-yl)-N-(2-imidazo[1,2-a]pyridin-3-ylethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.522323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3587514
• LogD (pH = 7.4): 1.6526843
• Log P: 1.7701808
• 摩尔折射率: 103.8863 cm^3
• 极化性: 39.434288 Å^3
• 极化表面积: 68.0 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: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.21
• 极化表面积: 68.0 Å^2
• 可自由旋转的化学键: 5