4-({[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]amino}methyl)-1,2-dihydrophthalazin-1-one

• ChemBase编号: 682597
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(nc(cc(n1)CC)NCc1n[nH]c(=O)c2c1cccc2)N1CCOCC1
• Canonical SMILES: CCc1cc(NCc2n[nH]c(=O)c3c2cccc3)nc(n1)N1CCOCC1
• InChI: InChI=1S/C19H22N6O2/c1-2-13-11-17(22-19(21-13)25-7-9-27-10-8-25)20-12-16-14-5-3-4-6-15(14)18(26)24-23-16/h3-6,11H,2,7-10,12H2,1H3,(H,24,26)(H,20,21,22)
• InChIKey: RGGAJRKWHAAYHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]amino}methyl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-({[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]amino}methyl)-2H-phthalazin-1-one
• 别名: 4-{[(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)amino]methyl}phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.035106
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.38316664
• LogD (pH = 7.4): 1.7071084
• Log P: 2.0535698
• 摩尔折射率: 105.3343 cm^3
• 极化性: 37.871735 Å^3
• 极化表面积: 91.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.7
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 5