1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 770997
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(n2c(nc1C)cccc2)CC(=O)N1C(c2nc3c([nH]2)cc(cc3)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C22H23N5O/c1-14-8-9-16-17(12-14)25-22(24-16)18-6-5-11-27(18)21(28)13-19-15(2)23-20-7-3-4-10-26(19)20/h3-4,7-10,12,18H,5-6,11,13H2,1-2H3,(H,24,25)
• InChIKey: ZLHOMKGDFDYUEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(6-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-[2-(5-methyl-3H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: 6-methyl-2-{1-[(2-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-2-pyrrolidinyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.603729
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4213374
• LogD (pH = 7.4): 2.2758203
• Log P: 2.3041515
• 摩尔折射率: 108.5062 cm^3
• 极化性: 42.257236 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -5.46
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3