2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide

• ChemBase编号: 356854
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCc1nc2n(c1)cc(cc2)C
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCc1nc2n(c1)cc(cc2)C
• InChI: InChI=1S/C20H19N5O2/c1-13-7-8-18-22-15(11-24(18)10-13)9-21-19(26)12-25-20(27)17-6-4-3-5-16(17)14(2)23-25/h3-8,10-11H,9,12H2,1-2H3,(H,21,26)
• InChIKey: ISSYKJUFKKGSCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
• 别名: N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.287372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3209512
• LogD (pH = 7.4): 1.0318296
• Log P: 1.0590969
• 摩尔折射率: 102.7065 cm^3
• 极化性: 37.883957 Å^3
• 极化表面积: 79.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.54
• 极化表面积: 81.29 Å^2
• 可自由旋转的化学键: 4