N4-ethyl-N2-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)pyrimidine-2,4-diamine

• ChemBase编号: 674106
• 分子式: C12H15N7S
• 平均质量: 289.3594
• 单一同位素质量: 289.11096452
• SMILES: c12n(nc(s1)C)cc(n2)CNc1nc(ccn1)NCC
• Canonical SMILES: CCNc1ccnc(n1)NCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C12H15N7S/c1-3-13-10-4-5-14-11(17-10)15-6-9-7-19-12(16-9)20-8(2)18-19/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,17)
• InChIKey: UYMRXOFYZRQXDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-ethyl-N2-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-ethyl-N2-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)pyrimidine-2,4-diamine
• 别名: N~4~-ethyl-N~2~-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.084891
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.09159739
• LogD (pH = 7.4): 1.1693734
• Log P: 1.3638043
• 摩尔折射率: 102.2002 cm^3
• 极化性: 28.523031 Å^3
• 极化表面积: 80.03 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: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.34
• 极化表面积: 80.03 Å^2
• 可自由旋转的化学键: 5