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

• ChemBase编号: 839645
• 分子式: C13H15N7OS2
• 平均质量: 349.4345
• 单一同位素质量: 349.07795014
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)Nc1sc(nn1)C1CCC1
• Canonical SMILES: O=C(Nc1nnc(s1)C1CCC1)NCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C13H15N7OS2/c1-7-19-20-6-9(15-13(20)22-7)5-14-11(21)16-12-18-17-10(23-12)8-3-2-4-8/h6,8H,2-5H2,1H3,(H2,14,16,18,21)
• InChIKey: BPKJSPIIZJQRKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 1.6445624
• LogD (pH = 7.4): 1.6457644
• Log P: 1.6462735
• 摩尔折射率: 109.822 cm^3
• 极化性: 32.153698 Å^3
• 极化表面积: 97.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.32714
• 质子受体: 5
• 质子供体: 2

Provided by Chembridge

• Log P: 2.04
• LOG S: -3.49
• 极化表面积: 97.1 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2