N4-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-N2,N2,5,6-tetramethylpyrimidine-2,4-diamine

• ChemBase编号: 750553
• 分子式: C15H20N6S
• 平均质量: 316.4245
• 单一同位素质量: 316.14701567
• SMILES: n1c(c(c(nc1N(C)C)C)C)NC(c1nc2n(c1)ccs2)C
• Canonical SMILES: CC(c1cn2c(n1)scc2)Nc1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C15H20N6S/c1-9-10(2)17-14(20(4)5)19-13(9)16-11(3)12-8-21-6-7-22-15(21)18-12/h6-8,11H,1-5H3,(H,16,17,19)
• InChIKey: XCVFQZUEBJKKEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.022171
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0567534
• LogD (pH = 7.4): 2.386752
• Log P: 2.7433066
• 摩尔折射率: 103.2756 cm^3
• 极化性: 32.960617 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: 2.94
• LOG S: -4.01
• 极化表面积: 58.35 Å^2
• 可自由旋转的化学键: 4