1-{3-[(diethylamino)methyl]phenyl}-3-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)urea

• ChemBase编号: 458023
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: c12nc(cn1ncs2)C(NC(=O)Nc1cc(CN(CC)CC)ccc1)C
• Canonical SMILES: CCN(Cc1cccc(c1)NC(=O)NC(c1cn2c(n1)scn2)C)CC
• InChI: InChI=1S/C18H24N6OS/c1-4-23(5-2)10-14-7-6-8-15(9-14)21-17(25)20-13(3)16-11-24-18(22-16)26-12-19-24/h6-9,11-13H,4-5,10H2,1-3H3,(H2,20,21,25)
• InChIKey: GJLUVYZGGIDVJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(diethylamino)methyl]phenyl}-3-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)urea
• IUPAC传统名: 1-{3-[(diethylamino)methyl]phenyl}-3-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)urea
• 别名: N-{3-[(diethylamino)methyl]phenyl}-N'-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 13.438012
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.26312548
• LogD (pH = 7.4): 1.3288894
• Log P: 2.94026
• 摩尔折射率: 126.6697 cm^3
• 极化性: 39.290245 Å^3
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.8
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 7