5-[methyl(2-phenylethyl)amino]-2-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 349343
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c12n(cc(n1)Cn1c(=O)cc(cn1)N(CCc1ccccc1)C)cccc2C
• Canonical SMILES: CN(c1cnn(c(=O)c1)Cc1cn2c(n1)c(C)ccc2)CCc1ccccc1
• InChI: InChI=1S/C22H23N5O/c1-17-7-6-11-26-15-19(24-22(17)26)16-27-21(28)13-20(14-23-27)25(2)12-10-18-8-4-3-5-9-18/h3-9,11,13-15H,10,12,16H2,1-2H3
• InChIKey: VMKNQDUJBDMMEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[methyl(2-phenylethyl)amino]-2-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[methyl(2-phenylethyl)amino]-2-({8-methylimidazo[1,2-a]pyridin-2-yl}methyl)pyridazin-3-one
• 别名: 2-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-5-[methyl(2-phenylethyl)amino]-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4277856
• LogD (pH = 7.4): 2.5398371
• Log P: 2.7211308
• 摩尔折射率: 112.9294 cm^3
• 极化性: 41.398567 Å^3
• 极化表面积: 53.21 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: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.66
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 6