N2,N2,5,6-tetramethyl-N4-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)pyrimidine-2,4-diamine

• ChemBase编号: 332441
• 分子式: C14H19N7S
• 平均质量: 317.41256
• 单一同位素质量: 317.14226464
• SMILES: c12n(nc(s1)C)cc(n2)CNc1nc(nc(c1C)C)N(C)C
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CNc1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C14H19N7S/c1-8-9(2)16-13(20(4)5)18-12(8)15-6-11-7-21-14(17-11)22-10(3)19-21/h7H,6H2,1-5H3,(H,15,16,18)
• InChIKey: LFFURRQGHPYCOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,5,6-tetramethyl-N4-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2,5,6-tetramethyl-N4-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)pyrimidine-2,4-diamine
• 别名: N~2~,N~2~,5,6-tetramethyl-N~4~-[(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: 18.670572
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.59699374
• LogD (pH = 7.4): 1.918141
• Log P: 2.2870536
• 摩尔折射率: 111.3191 cm^3
• 极化性: 32.035244 Å^3
• 极化表面积: 71.24 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: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.98
• 极化表面积: 71.24 Å^2
• 可自由旋转的化学键: 4