2-{2-oxo-2-[4-(pyridin-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 714863
• 分子式: C21H18N6O2
• 平均质量: 386.40662
• 单一同位素质量: 386.14912385
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)N1C(c2c([nH]cn2)CC1)c1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)nc[nH]2)Cn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C21H18N6O2/c28-18(12-27-21(29)15-6-2-1-5-14(15)11-25-27)26-10-8-16-19(24-13-23-16)20(26)17-7-3-4-9-22-17/h1-7,9,11,13,20H,8,10,12H2,(H,23,24)
• InChIKey: MKHUXBVFTVCKFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxo-2-[4-(pyridin-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-{2-oxo-2-[4-(pyridin-2-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]ethyl}phthalazin-1-one
• 别名: 2-{2-oxo-2-[4-(2-pyridinyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]ethyl}-1(2H)-phthalazinone

理论计算性质

JChem

• Acid pKa: 12.311785
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.42698076
• LogD (pH = 7.4): 0.84457093
• Log P: 0.85522825
• 摩尔折射率: 106.9461 cm^3
• 极化性: 39.79268 Å^3
• 极化表面积: 94.55 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: 1
• Log P: -0.18
• LOG S: -1.87
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 3