N4-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-N2,N2,5,6-tetramethylpyrimidine-2,4-diamine

• ChemBase编号: 679346
• 分子式: C14H20N6S
• 平均质量: 304.4138
• 单一同位素质量: 304.14701567
• SMILES: n1c(nc(c(c1NCc1nc2n(c1)CCS2)C)C)N(C)C
• Canonical SMILES: CN(c1nc(NCc2nc3n(c2)CCS3)c(c(n1)C)C)C
• InChI: InChI=1S/C14H20N6S/c1-9-10(2)16-13(19(3)4)18-12(9)15-7-11-8-20-5-6-21-14(20)17-11/h8H,5-7H2,1-4H3,(H,15,16,18)
• InChIKey: VKZDROWASSIQML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.676426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6135084
• LogD (pH = 7.4): 1.9715679
• Log P: 2.3410003
• 摩尔折射率: 89.6452 cm^3
• 极化性: 32.221977 Å^3
• 极化表面积: 58.87 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: 2.28
• LOG S: -3.37
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4