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

• ChemBase编号: 496335
• 分子式: C12H16N6S
• 平均质量: 276.36064
• 单一同位素质量: 276.11571554
• SMILES: c12nc(cn1CCS2)CNc1nc(ccn1)NCC
• Canonical SMILES: CCNc1ccnc(n1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C12H16N6S/c1-2-13-10-3-4-14-11(17-10)15-7-9-8-18-5-6-19-12(18)16-9/h3-4,8H,2,5-7H2,1H3,(H2,13,14,15,17)
• InChIKey: BLVJHFIUFKNZFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.087986
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.10864807
• LogD (pH = 7.4): 1.2227978
• Log P: 1.4177511
• 摩尔折射率: 80.5263 cm^3
• 极化性: 28.700426 Å^3
• 极化表面积: 67.66 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: 2
• Log P: 1.76
• LOG S: -2.72
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 5