2-(1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole

• ChemBase编号: 467475
• 分子式: C23H26N6OS
• 平均质量: 434.55714
• 单一同位素质量: 434.18888048
• SMILES: c1(c(n2c(n1)scc2)CN1CCC(c2nc3c([nH]2)cccc3)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCC(CC1)c1nc3c([nH]1)cccc3)ccs2)N1CCCC1
• InChI: InChI=1S/C23H26N6OS/c30-22(28-9-3-4-10-28)20-19(29-13-14-31-23(29)26-20)15-27-11-7-16(8-12-27)21-24-17-5-1-2-6-18(17)25-21/h1-2,5-6,13-14,16H,3-4,7-12,15H2,(H,24,25)
• InChIKey: QBTAWKZGASMSKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(1-{[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole
• 别名: 2-(1-{[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-4-piperidinyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.385095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07404074
• LogD (pH = 7.4): 2.0058267
• Log P: 2.4233139
• 摩尔折射率: 133.1208 cm^3
• 极化性: 47.1224 Å^3
• 极化表面积: 69.53 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: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -5.39
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 4