5,6-dimethyl-2-[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]-1H-1,3-benzodiazole

• ChemBase编号: 735967
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(c(c2nc3c([nH]2)cc(c(c3)C)C)n2c(n1)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: Cc1cc2[nH]c(nc2cc1C)c1c(nc2n1cccc2)C(=O)N1CCOCC1
• InChI: InChI=1S/C21H21N5O2/c1-13-11-15-16(12-14(13)2)23-20(22-15)19-18(21(27)25-7-9-28-10-8-25)24-17-5-3-4-6-26(17)19/h3-6,11-12H,7-10H2,1-2H3,(H,22,23)
• InChIKey: AZYVJILDSAKNNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 5,6-dimethyl-2-[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]-1H-1,3-benzodiazole
• 别名: 5,6-dimethyl-2-[2-(morpholin-4-ylcarbonyl)imidazo[1,2-a]pyridin-3-yl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.195251
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.37218
• LogD (pH = 7.4): 2.4811034
• Log P: 2.482764
• 摩尔折射率: 117.4827 cm^3
• 极化性: 41.566174 Å^3
• 极化表面积: 75.52 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: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -4.12
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 2