4-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-N-(6-methylpyridazin-3-yl)benzamide

• ChemBase编号: 592382
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: n12c(cnc1cccc2)CN(Cc1ccc(C(=O)Nc2nnc(cc2)C)cc1)C
• Canonical SMILES: CN(Cc1cnc2n1cccc2)Cc1ccc(cc1)C(=O)Nc1ccc(nn1)C
• InChI: InChI=1S/C22H22N6O/c1-16-6-11-20(26-25-16)24-22(29)18-9-7-17(8-10-18)14-27(2)15-19-13-23-21-5-3-4-12-28(19)21/h3-13H,14-15H2,1-2H3,(H,24,26,29)
• InChIKey: OCSCFDXZDIHKKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-N-(6-methylpyridazin-3-yl)benzamide
• IUPAC传统名: 4-[({imidazo[1,2-a]pyridin-3-ylmethyl}(methyl)amino)methyl]-N-(6-methylpyridazin-3-yl)benzamide
• 别名: 4-{[(imidazo[1,2-a]pyridin-3-ylmethyl)(methyl)amino]methyl}-N-(6-methylpyridazin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.1703615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22213049
• LogD (pH = 7.4): 1.5301312
• Log P: 1.9656906
• 摩尔折射率: 117.1141 cm^3
• 极化性: 42.51606 Å^3
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.88
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 6