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

• ChemBase编号: 817575
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(c(c2nc3c([nH]2)cccc3C)n2c(n1)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1c1[nH]c3c(n1)c(C)ccc3)cccc2)N1CCOCC1
• InChI: InChI=1S/C20H19N5O2/c1-13-5-4-6-14-16(13)23-19(21-14)18-17(20(26)24-9-11-27-12-10-24)22-15-7-2-3-8-25(15)18/h2-8H,9-12H2,1H3,(H,21,23)
• InChIKey: MEOWIWSPIBVLMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.192979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9134178
• LogD (pH = 7.4): 1.968527
• Log P: 1.9693427
• 摩尔折射率: 112.4415 cm^3
• 极化性: 39.803726 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: 0.79
• LOG S: -3.62
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 2