N4-{imidazo[1,2-a]pyridin-3-ylmethyl}-N2,N2,5,6-tetramethylpyrimidine-2,4-diamine

• ChemBase编号: 544286
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: n1c(nc(c(c1NCc1n2c(nc1)cccc2)C)C)N(C)C
• Canonical SMILES: Cc1nc(nc(c1C)NCc1cnc2n1cccc2)N(C)C
• InChI: InChI=1S/C16H20N6/c1-11-12(2)19-16(21(3)4)20-15(11)18-10-13-9-17-14-7-5-6-8-22(13)14/h5-9H,10H2,1-4H3,(H,18,19,20)
• InChIKey: RPYMHOZGAIQDHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-{imidazo[1,2-a]pyridin-3-ylmethyl}-N2,N2,5,6-tetramethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-{imidazo[1,2-a]pyridin-3-ylmethyl}-N2,N2,5,6-tetramethylpyrimidine-2,4-diamine
• 别名: N~4~-(imidazo[1,2-a]pyridin-3-ylmethyl)-N~2~,N~2~,5,6-tetramethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 18.913864
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34949777
• LogD (pH = 7.4): 1.5834451
• Log P: 1.9793704
• 摩尔折射率: 91.6054 cm^3
• 极化性: 32.41357 Å^3
• 极化表面积: 58.35 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: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.81
• 极化表面积: 58.35 Å^2
• 可自由旋转的化学键: 4