3-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)urea

• ChemBase编号: 613929
• 分子式: C12H14N6OS2
• 平均质量: 322.40916
• 单一同位素质量: 322.0670511
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNC(=O)Nc1sc(nn1)C
• Canonical SMILES: O=C(Nc1nnc(s1)C)NCc1nc2n(c1)c(c(s2)C)C
• InChI: InChI=1S/C12H14N6OS2/c1-6-7(2)20-12-14-9(5-18(6)12)4-13-10(19)15-11-17-16-8(3)21-11/h5H,4H2,1-3H3,(H2,13,15,17,19)
• InChIKey: SEWGPGLDVAKJAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)urea
• IUPAC传统名: 3-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)urea
• 别名: N-[(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-N'-(5-methyl-1,3,4-thiadiazol-2-yl)urea

理论计算性质

JChem

• Acid pKa: 10.340342
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1095153
• LogD (pH = 7.4): 1.1537453
• Log P: 1.1548196
• 摩尔折射率: 95.4904 cm^3
• 极化性: 29.953945 Å^3
• 极化表面积: 84.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.03
• 极化表面积: 84.21 Å^2
• 可自由旋转的化学键: 3