3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}urea

• ChemBase编号: 475017
• 分子式: C12H14N6OS2
• 平均质量: 322.40916
• 单一同位素质量: 322.0670511
• SMILES: c12nc(cn1CCS2)CNC(=O)Nc1sc(nn1)C1CC1
• Canonical SMILES: O=C(Nc1nnc(s1)C1CC1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C12H14N6OS2/c19-10(15-11-17-16-9(21-11)7-1-2-7)13-5-8-6-18-3-4-20-12(18)14-8/h6-7H,1-5H2,(H2,13,15,17,19)
• InChIKey: WNWYXLGDAUPOPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.327117
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2136742
• LogD (pH = 7.4): 1.2546078
• Log P: 1.2556516
• 摩尔折射率: 83.5471 cm^3
• 极化性: 30.46574 Å^3
• 极化表面积: 84.73 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: 2
• Log P: 0.88
• LOG S: -2.3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4