6-(1-methyl-1H-imidazol-2-yl)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)pyridazin-3-amine

• ChemBase编号: 683229
• 分子式: C14H14N8S
• 平均质量: 326.37956
• 单一同位素质量: 326.10621349
• SMILES: c12n(nc(s1)C)cc(n2)CNc1nnc(c2n(ccn2)C)cc1
• Canonical SMILES: Cc1nn2c(s1)nc(c2)CNc1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C14H14N8S/c1-9-20-22-8-10(17-14(22)23-9)7-16-12-4-3-11(18-19-12)13-15-5-6-21(13)2/h3-6,8H,7H2,1-2H3,(H,16,19)
• InChIKey: MEJAYTVOQGKWFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-methyl-1H-imidazol-2-yl)-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)pyridazin-3-amine
• IUPAC传统名: N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-6-(1-methylimidazol-2-yl)pyridazin-3-amine
• 别名: 6-(1-methyl-1H-imidazol-2-yl)-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]pyridazin-3-amine

理论计算性质

JChem

• Acid pKa: 16.100775
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0934995
• LogD (pH = 7.4): 1.0972786
• Log P: 1.0973269
• 摩尔折射率: 120.935 cm^3
• 极化性: 32.540234 Å^3
• 极化表面积: 85.82 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: 5
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.15
• 极化表面积: 85.82 Å^2
• 可自由旋转的化学键: 4