2-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-3-yl)-4-methyl-1H-1,3-benzodiazole

• ChemBase编号: 725775
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(c2nc3c([nH]2)cccc3C)CCC1
• Canonical SMILES: O=C(c1nc2n(c1)ccs2)N1CCCC(C1)c1[nH]c2c(n1)c(C)ccc2
• InChI: InChI=1S/C19H19N5OS/c1-12-4-2-6-14-16(12)22-17(20-14)13-5-3-7-23(10-13)18(25)15-11-24-8-9-26-19(24)21-15/h2,4,6,8-9,11,13H,3,5,7,10H2,1H3,(H,20,22)
• InChIKey: ASZGJSIOZADPOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-3-yl)-4-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-3-yl)-4-methyl-1H-1,3-benzodiazole
• 别名: 2-[1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-3-piperidinyl]-4-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.237623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4836864
• LogD (pH = 7.4): 2.8186412
• Log P: 2.8254473
• 摩尔折射率: 112.0468 cm^3
• 极化性: 38.963936 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -5.72
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2