N2-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-N4,N4,5-trimethylpyrimidine-2,4-diamine

• ChemBase编号: 817760
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: n1c(c(cnc1NCCc1n2c(nc1)cccc2)C)N(C)C
• Canonical SMILES: CN(c1nc(NCCc2cnc3n2cccc3)ncc1C)C
• InChI: InChI=1S/C16H20N6/c1-12-10-19-16(20-15(12)21(2)3)17-8-7-13-11-18-14-6-4-5-9-22(13)14/h4-6,9-11H,7-8H2,1-3H3,(H,17,19,20)
• InChIKey: NBJKRERWVFWNHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-N4,N4,5-trimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-N4,N4,5-trimethylpyrimidine-2,4-diamine
• 别名: N~2~-(2-imidazo[1,2-a]pyridin-3-ylethyl)-N~4~,N~4~,5-trimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.527948
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18986908
• LogD (pH = 7.4): 1.6743311
• Log P: 1.9079599
• 摩尔折射率: 91.8793 cm^3
• 极化性: 32.414917 Å^3
• 极化表面积: 58.35 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: 2.84
• LOG S: -3.78
• 极化表面积: 58.35 Å^2
• 可自由旋转的化学键: 5