1-{imidazo[1,2-a]pyridin-3-ylmethyl}-1-methyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase编号: 637741
• 分子式: C18H16N6OS
• 平均质量: 364.42424
• 单一同位素质量: 364.11063016
• SMILES: n1c(NC(=O)N(Cc2n3c(nc2)cccc3)C)snc1c1ccccc1
• Canonical SMILES: CN(C(=O)Nc1snc(n1)c1ccccc1)Cc1cnc2n1cccc2
• InChI: InChI=1S/C18H16N6OS/c1-23(12-14-11-19-15-9-5-6-10-24(14)15)18(25)21-17-20-16(22-26-17)13-7-3-2-4-8-13/h2-11H,12H2,1H3,(H,20,21,22,25)
• InChIKey: UYNVTWLESHVZTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{imidazo[1,2-a]pyridin-3-ylmethyl}-1-methyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
• IUPAC传统名: 1-{imidazo[1,2-a]pyridin-3-ylmethyl}-1-methyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
• 别名: N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methyl-N'-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 10.215494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6556423
• LogD (pH = 7.4): 3.297477
• Log P: 3.3242166
• 摩尔折射率: 113.6657 cm^3
• 极化性: 37.946316 Å^3
• 极化表面积: 75.42 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: 1
• Log P: 2.56
• LOG S: -4.04
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 4