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

• ChemBase编号: 768021
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(c(nc2n1cccc2)C(=O)N1CCOCC1)c1nc2c(n1C)cccc2
• Canonical SMILES: O=C(c1nc2n(c1c1nc3c(n1C)cccc3)cccc2)N1CCOCC1
• InChI: InChI=1S/C20H19N5O2/c1-23-15-7-3-2-6-14(15)21-19(23)18-17(20(26)24-10-12-27-13-11-24)22-16-8-4-5-9-25(16)18/h2-9H,10-13H2,1H3
• InChIKey: DYZLVTCVQLVPNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6576118
• LogD (pH = 7.4): 1.6793131
• Log P: 1.6795974
• 摩尔折射率: 112.297 cm^3
• 极化性: 39.80226 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.97
• LOG S: -3.77
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 2