5-(4-methyl-1,4-diazepan-1-yl)-2-[(3-methylquinoxalin-2-yl)methyl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 337047
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1(c(=O)cc(cn1)N1CCN(CCC1)C)Cc1nc2c(nc1C)cccc2
• Canonical SMILES: CN1CCCN(CC1)c1cnn(c(=O)c1)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C20H24N6O/c1-15-19(23-18-7-4-3-6-17(18)22-15)14-26-20(27)12-16(13-21-26)25-9-5-8-24(2)10-11-25/h3-4,6-7,12-13H,5,8-11,14H2,1-2H3
• InChIKey: RPYFKDGMNVPUFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methyl-1,4-diazepan-1-yl)-2-[(3-methylquinoxalin-2-yl)methyl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-methyl-1,4-diazepan-1-yl)-2-[(3-methylquinoxalin-2-yl)methyl]pyridazin-3-one
• 别名: 5-(4-methyl-1,4-diazepan-1-yl)-2-[(3-methylquinoxalin-2-yl)methyl]pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.357361
• LogD (pH = 7.4): -0.7077043
• Log P: 0.77255344
• 摩尔折射率: 105.5416 cm^3
• 极化性: 40.97494 Å^3
• 极化表面积: 64.93 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: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.81
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3